Add files using upload-large-folder tool

ablations/foundation_e0/ice/seed1/Ih/freeze/train.sh

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+#!/bin/bash -l
+#SBATCH -J abl_fe0_s1_ice_Ih_freeze
+#SBATCH -o /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/Ih/freeze/abl_fe0_s1_ice_Ih_freeze.out.%j
+#SBATCH -e /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/Ih/freeze/abl_fe0_s1_ice_Ih_freeze.err.%j
+#SBATCH -D /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/Ih/freeze
+#SBATCH --partition=gpu
+#SBATCH --gres=gpu:1
+#SBATCH --ntasks-per-node=1
+#SBATCH --time=24:00:00
+
+module purge
+module load python-waterboa/2025.06
+eval "$(conda shell.bash hook)"
+conda activate mace
+
+srun python /u/vueszter/work/mace/mace/cli/run_train.py \
+    --name="ice_MACE_model" \
+    --foundation_model="medium-omat-0" \
+    --default_dtype='float64' \
+    --E0s="foundation" \
+    --loss="universal" \
+    --train_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/Ih/training-set-energy-forces-stress-100.extxyz" \
+    --test_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/Ih/validation-set-energy-forces-stress.extxyz" \
+    --valid_fraction=0.1 \
+    --scaling="rms_forces_scaling" \
+    --error_table="PerAtomMAE" \
+    --restart_latest \
+    --device=cuda \
+    --save_cpu \
+    --seed=1 \
+    --batch_size=4 \
+    --max_num_epochs=1000 \
+    --forces_weight=10 \
+    --energy_weight=10 \
+    --stress_weight=1 \
+    --weight_decay=0.0 \
+    --ema \
+    --ema_decay=0.9995 \
+    --lr=0.0005 \
+    --amsgrad \
+    --clip_grad=1.0 \
+    --freeze=5
+
+echo "Training finished"

ablations/foundation_e0/ice/seed1/Ih/lora/train.sh

@@ -0,0 +1,44 @@
+#!/bin/bash -l
+#SBATCH -J abl_fe0_s1_ice_Ih_lora
+#SBATCH -o /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/Ih/lora/abl_fe0_s1_ice_Ih_lora.out.%j
+#SBATCH -e /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/Ih/lora/abl_fe0_s1_ice_Ih_lora.err.%j
+#SBATCH -D /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/Ih/lora
+#SBATCH --partition=gpu
+#SBATCH --gres=gpu:1
+#SBATCH --ntasks-per-node=1
+#SBATCH --time=24:00:00
+
+module purge
+module load python-waterboa/2025.06
+eval "$(conda shell.bash hook)"
+conda activate mace
+
+srun python /u/vueszter/work/mace/mace/cli/run_train.py \
+    --name="ice_MACE_model" \
+    --foundation_model="medium-omat-0" \
+    --default_dtype='float64' \
+    --E0s="foundation" \
+    --loss="universal" \
+    --train_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/Ih/training-set-energy-forces-stress-100.extxyz" \
+    --test_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/Ih/validation-set-energy-forces-stress.extxyz" \
+    --valid_fraction=0.1 \
+    --scaling="rms_forces_scaling" \
+    --error_table="PerAtomMAE" \
+    --restart_latest \
+    --device=cuda \
+    --save_cpu \
+    --seed=1 \
+    --batch_size=4 \
+    --max_num_epochs=1000 \
+    --forces_weight=10 \
+    --energy_weight=10 \
+    --stress_weight=1 \
+    --weight_decay=0.0 \
+    --ema \
+    --ema_decay=0.995 \
+    --lr=0.005 \
+    --amsgrad \
+    --clip_grad=10.0 \
+    --lora=True
+
+echo "Training finished"

ablations/foundation_e0/ice/seed1/Ih/multihead_pseudolabel/train.sh

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+#!/bin/bash -l
+#SBATCH -J abl_fe0_s1_ice_Ih_multihead_pseudolabel
+#SBATCH -o /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/Ih/multihead_pseudolabel/abl_fe0_s1_ice_Ih_multihead_pseudolabel.out.%j
+#SBATCH -e /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/Ih/multihead_pseudolabel/abl_fe0_s1_ice_Ih_multihead_pseudolabel.err.%j
+#SBATCH -D /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/Ih/multihead_pseudolabel
+#SBATCH --partition=gpu
+#SBATCH --gres=gpu:1
+#SBATCH --ntasks-per-node=1
+#SBATCH --time=24:00:00
+
+module purge
+module load python-waterboa/2025.06
+eval "$(conda shell.bash hook)"
+conda activate mace
+
+srun python /u/vueszter/work/mace/mace/cli/run_train.py \
+    --name="ice_MACE_model" \
+    --foundation_model="medium-omat-0" \
+    --default_dtype='float64' \
+    --E0s="foundation" \
+    --loss="universal" \
+    --train_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/Ih/training-set-energy-forces-stress-100.extxyz" \
+    --test_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/Ih/validation-set-energy-forces-stress.extxyz" \
+    --pt_train_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/foundation-utils/omat24_filtered_HO_forces_with_config_weight.extxyz" \
+    --valid_fraction=0.1 \
+    --scaling="rms_forces_scaling" \
+    --error_table="PerAtomMAE" \
+    --restart_latest \
+    --device=cuda \
+    --save_cpu \
+    --seed=1 \
+    --batch_size=4 \
+    --max_num_epochs=1000 \
+    --forces_weight=10 \
+    --energy_weight=10 \
+    --stress_weight=1 \
+    --weight_decay=0.0 \
+    --ema \
+    --ema_decay=0.9999 \
+    --lr=0.0001 \
+    --amsgrad \
+    --clip_grad=1.0 \
+    --multiheads_finetuning=True \
+    --pseudolabel_replay=True \
+    --weight_pt_head=0.1 \
+    --force_mh_ft_lr=True
+
+echo "Training finished"

ablations/foundation_e0/ice/seed1/Ih/naive/train.sh

@@ -0,0 +1,43 @@
+#!/bin/bash -l
+#SBATCH -J abl_fe0_s1_ice_Ih_naive
+#SBATCH -o /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/Ih/naive/abl_fe0_s1_ice_Ih_naive.out.%j
+#SBATCH -e /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/Ih/naive/abl_fe0_s1_ice_Ih_naive.err.%j
+#SBATCH -D /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/Ih/naive
+#SBATCH --partition=gpu
+#SBATCH --gres=gpu:1
+#SBATCH --ntasks-per-node=1
+#SBATCH --time=24:00:00
+
+module purge
+module load python-waterboa/2025.06
+eval "$(conda shell.bash hook)"
+conda activate mace
+
+srun python /u/vueszter/work/mace/mace/cli/run_train.py \
+    --name="ice_MACE_model" \
+    --foundation_model="medium-omat-0" \
+    --default_dtype='float64' \
+    --E0s="foundation" \
+    --loss="universal" \
+    --train_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/Ih/training-set-energy-forces-stress-100.extxyz" \
+    --test_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/Ih/validation-set-energy-forces-stress.extxyz" \
+    --valid_fraction=0.1 \
+    --scaling="rms_forces_scaling" \
+    --error_table="PerAtomMAE" \
+    --restart_latest \
+    --device=cuda \
+    --save_cpu \
+    --seed=1 \
+    --batch_size=4 \
+    --max_num_epochs=1000 \
+    --forces_weight=10 \
+    --energy_weight=10 \
+    --stress_weight=1 \
+    --weight_decay=0.0 \
+    --ema \
+    --ema_decay=0.9995 \
+    --lr=0.0005 \
+    --amsgrad \
+    --clip_grad=1.0
+
+echo "Training finished"

ablations/foundation_e0/ice/seed1/VI/freeze/train.sh

@@ -0,0 +1,44 @@
+#!/bin/bash -l
+#SBATCH -J abl_fe0_s1_ice_VI_freeze
+#SBATCH -o /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VI/freeze/abl_fe0_s1_ice_VI_freeze.out.%j
+#SBATCH -e /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VI/freeze/abl_fe0_s1_ice_VI_freeze.err.%j
+#SBATCH -D /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VI/freeze
+#SBATCH --partition=gpu
+#SBATCH --gres=gpu:1
+#SBATCH --ntasks-per-node=1
+#SBATCH --time=24:00:00
+
+module purge
+module load python-waterboa/2025.06
+eval "$(conda shell.bash hook)"
+conda activate mace
+
+srun python /u/vueszter/work/mace/mace/cli/run_train.py \
+    --name="ice_MACE_model" \
+    --foundation_model="medium-omat-0" \
+    --default_dtype='float64' \
+    --E0s="foundation" \
+    --loss="universal" \
+    --train_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/VI/training-set-energy-forces-stress-100.extxyz" \
+    --test_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/VI/validation-set-energy-forces-stress.extxyz" \
+    --valid_fraction=0.1 \
+    --scaling="rms_forces_scaling" \
+    --error_table="PerAtomMAE" \
+    --restart_latest \
+    --device=cuda \
+    --save_cpu \
+    --seed=1 \
+    --batch_size=4 \
+    --max_num_epochs=1000 \
+    --forces_weight=10 \
+    --energy_weight=10 \
+    --stress_weight=1 \
+    --weight_decay=0.0 \
+    --ema \
+    --ema_decay=0.9995 \
+    --lr=0.0005 \
+    --amsgrad \
+    --clip_grad=1.0 \
+    --freeze=5
+
+echo "Training finished"

ablations/foundation_e0/ice/seed1/VI/lora/train.sh

@@ -0,0 +1,44 @@
+#!/bin/bash -l
+#SBATCH -J abl_fe0_s1_ice_VI_lora
+#SBATCH -o /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VI/lora/abl_fe0_s1_ice_VI_lora.out.%j
+#SBATCH -e /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VI/lora/abl_fe0_s1_ice_VI_lora.err.%j
+#SBATCH -D /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VI/lora
+#SBATCH --partition=gpu
+#SBATCH --gres=gpu:1
+#SBATCH --ntasks-per-node=1
+#SBATCH --time=24:00:00
+
+module purge
+module load python-waterboa/2025.06
+eval "$(conda shell.bash hook)"
+conda activate mace
+
+srun python /u/vueszter/work/mace/mace/cli/run_train.py \
+    --name="ice_MACE_model" \
+    --foundation_model="medium-omat-0" \
+    --default_dtype='float64' \
+    --E0s="foundation" \
+    --loss="universal" \
+    --train_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/VI/training-set-energy-forces-stress-100.extxyz" \
+    --test_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/VI/validation-set-energy-forces-stress.extxyz" \
+    --valid_fraction=0.1 \
+    --scaling="rms_forces_scaling" \
+    --error_table="PerAtomMAE" \
+    --restart_latest \
+    --device=cuda \
+    --save_cpu \
+    --seed=1 \
+    --batch_size=4 \
+    --max_num_epochs=1000 \
+    --forces_weight=10 \
+    --energy_weight=10 \
+    --stress_weight=1 \
+    --weight_decay=0.0 \
+    --ema \
+    --ema_decay=0.995 \
+    --lr=0.005 \
+    --amsgrad \
+    --clip_grad=10.0 \
+    --lora=True
+
+echo "Training finished"

ablations/foundation_e0/ice/seed1/VI/multihead_pseudolabel/train.sh

@@ -0,0 +1,48 @@
+#!/bin/bash -l
+#SBATCH -J abl_fe0_s1_ice_VI_multihead_pseudolabel
+#SBATCH -o /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VI/multihead_pseudolabel/abl_fe0_s1_ice_VI_multihead_pseudolabel.out.%j
+#SBATCH -e /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VI/multihead_pseudolabel/abl_fe0_s1_ice_VI_multihead_pseudolabel.err.%j
+#SBATCH -D /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VI/multihead_pseudolabel
+#SBATCH --partition=gpu
+#SBATCH --gres=gpu:1
+#SBATCH --ntasks-per-node=1
+#SBATCH --time=24:00:00
+
+module purge
+module load python-waterboa/2025.06
+eval "$(conda shell.bash hook)"
+conda activate mace
+
+srun python /u/vueszter/work/mace/mace/cli/run_train.py \
+    --name="ice_MACE_model" \
+    --foundation_model="medium-omat-0" \
+    --default_dtype='float64' \
+    --E0s="foundation" \
+    --loss="universal" \
+    --train_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/VI/training-set-energy-forces-stress-100.extxyz" \
+    --test_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/VI/validation-set-energy-forces-stress.extxyz" \
+    --pt_train_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/foundation-utils/omat24_filtered_HO_forces_with_config_weight.extxyz" \
+    --valid_fraction=0.1 \
+    --scaling="rms_forces_scaling" \
+    --error_table="PerAtomMAE" \
+    --restart_latest \
+    --device=cuda \
+    --save_cpu \
+    --seed=1 \
+    --batch_size=4 \
+    --max_num_epochs=1000 \
+    --forces_weight=10 \
+    --energy_weight=10 \
+    --stress_weight=1 \
+    --weight_decay=0.0 \
+    --ema \
+    --ema_decay=0.9999 \
+    --lr=0.0001 \
+    --amsgrad \
+    --clip_grad=1.0 \
+    --multiheads_finetuning=True \
+    --pseudolabel_replay=True \
+    --weight_pt_head=0.1 \
+    --force_mh_ft_lr=True
+
+echo "Training finished"

ablations/foundation_e0/ice/seed1/VI/naive/train.sh

@@ -0,0 +1,43 @@
+#!/bin/bash -l
+#SBATCH -J abl_fe0_s1_ice_VI_naive
+#SBATCH -o /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VI/naive/abl_fe0_s1_ice_VI_naive.out.%j
+#SBATCH -e /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VI/naive/abl_fe0_s1_ice_VI_naive.err.%j
+#SBATCH -D /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VI/naive
+#SBATCH --partition=gpu
+#SBATCH --gres=gpu:1
+#SBATCH --ntasks-per-node=1
+#SBATCH --time=24:00:00
+
+module purge
+module load python-waterboa/2025.06
+eval "$(conda shell.bash hook)"
+conda activate mace
+
+srun python /u/vueszter/work/mace/mace/cli/run_train.py \
+    --name="ice_MACE_model" \
+    --foundation_model="medium-omat-0" \
+    --default_dtype='float64' \
+    --E0s="foundation" \
+    --loss="universal" \
+    --train_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/VI/training-set-energy-forces-stress-100.extxyz" \
+    --test_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/VI/validation-set-energy-forces-stress.extxyz" \
+    --valid_fraction=0.1 \
+    --scaling="rms_forces_scaling" \
+    --error_table="PerAtomMAE" \
+    --restart_latest \
+    --device=cuda \
+    --save_cpu \
+    --seed=1 \
+    --batch_size=4 \
+    --max_num_epochs=1000 \
+    --forces_weight=10 \
+    --energy_weight=10 \
+    --stress_weight=1 \
+    --weight_decay=0.0 \
+    --ema \
+    --ema_decay=0.9995 \
+    --lr=0.0005 \
+    --amsgrad \
+    --clip_grad=1.0
+
+echo "Training finished"

ablations/foundation_e0/ice/seed1/VIII/freeze/train.sh

@@ -0,0 +1,44 @@
+#!/bin/bash -l
+#SBATCH -J abl_fe0_s1_ice_VIII_freeze
+#SBATCH -o /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VIII/freeze/abl_fe0_s1_ice_VIII_freeze.out.%j
+#SBATCH -e /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VIII/freeze/abl_fe0_s1_ice_VIII_freeze.err.%j
+#SBATCH -D /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VIII/freeze
+#SBATCH --partition=gpu
+#SBATCH --gres=gpu:1
+#SBATCH --ntasks-per-node=1
+#SBATCH --time=24:00:00
+
+module purge
+module load python-waterboa/2025.06
+eval "$(conda shell.bash hook)"
+conda activate mace
+
+srun python /u/vueszter/work/mace/mace/cli/run_train.py \
+    --name="ice_MACE_model" \
+    --foundation_model="medium-omat-0" \
+    --default_dtype='float64' \
+    --E0s="foundation" \
+    --loss="universal" \
+    --train_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/VIII/training-set-energy-forces-stress-100.extxyz" \
+    --test_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/VIII/validation-set-energy-forces-stress.extxyz" \
+    --valid_fraction=0.1 \
+    --scaling="rms_forces_scaling" \
+    --error_table="PerAtomMAE" \
+    --restart_latest \
+    --device=cuda \
+    --save_cpu \
+    --seed=1 \
+    --batch_size=4 \
+    --max_num_epochs=1000 \
+    --forces_weight=10 \
+    --energy_weight=10 \
+    --stress_weight=1 \
+    --weight_decay=0.0 \
+    --ema \
+    --ema_decay=0.9995 \
+    --lr=0.0005 \
+    --amsgrad \
+    --clip_grad=1.0 \
+    --freeze=5
+
+echo "Training finished"

ablations/foundation_e0/ice/seed1/VIII/lora/train.sh

@@ -0,0 +1,44 @@
+#!/bin/bash -l
+#SBATCH -J abl_fe0_s1_ice_VIII_lora
+#SBATCH -o /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VIII/lora/abl_fe0_s1_ice_VIII_lora.out.%j
+#SBATCH -e /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VIII/lora/abl_fe0_s1_ice_VIII_lora.err.%j
+#SBATCH -D /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VIII/lora
+#SBATCH --partition=gpu
+#SBATCH --gres=gpu:1
+#SBATCH --ntasks-per-node=1
+#SBATCH --time=24:00:00
+
+module purge
+module load python-waterboa/2025.06
+eval "$(conda shell.bash hook)"
+conda activate mace
+
+srun python /u/vueszter/work/mace/mace/cli/run_train.py \
+    --name="ice_MACE_model" \
+    --foundation_model="medium-omat-0" \
+    --default_dtype='float64' \
+    --E0s="foundation" \
+    --loss="universal" \
+    --train_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/VIII/training-set-energy-forces-stress-100.extxyz" \
+    --test_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/VIII/validation-set-energy-forces-stress.extxyz" \
+    --valid_fraction=0.1 \
+    --scaling="rms_forces_scaling" \
+    --error_table="PerAtomMAE" \
+    --restart_latest \
+    --device=cuda \
+    --save_cpu \
+    --seed=1 \
+    --batch_size=4 \
+    --max_num_epochs=1000 \
+    --forces_weight=10 \
+    --energy_weight=10 \
+    --stress_weight=1 \
+    --weight_decay=0.0 \
+    --ema \
+    --ema_decay=0.995 \
+    --lr=0.005 \
+    --amsgrad \
+    --clip_grad=10.0 \
+    --lora=True
+
+echo "Training finished"

ablations/foundation_e0/ice/seed1/VIII/multihead_pseudolabel/train.sh

@@ -0,0 +1,48 @@
+#!/bin/bash -l
+#SBATCH -J abl_fe0_s1_ice_VIII_multihead_pseudolabel
+#SBATCH -o /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VIII/multihead_pseudolabel/abl_fe0_s1_ice_VIII_multihead_pseudolabel.out.%j
+#SBATCH -e /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VIII/multihead_pseudolabel/abl_fe0_s1_ice_VIII_multihead_pseudolabel.err.%j
+#SBATCH -D /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VIII/multihead_pseudolabel
+#SBATCH --partition=gpu
+#SBATCH --gres=gpu:1
+#SBATCH --ntasks-per-node=1
+#SBATCH --time=24:00:00
+
+module purge
+module load python-waterboa/2025.06
+eval "$(conda shell.bash hook)"
+conda activate mace
+
+srun python /u/vueszter/work/mace/mace/cli/run_train.py \
+    --name="ice_MACE_model" \
+    --foundation_model="medium-omat-0" \
+    --default_dtype='float64' \
+    --E0s="foundation" \
+    --loss="universal" \
+    --train_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/VIII/training-set-energy-forces-stress-100.extxyz" \
+    --test_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/VIII/validation-set-energy-forces-stress.extxyz" \
+    --pt_train_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/foundation-utils/omat24_filtered_HO_forces_with_config_weight.extxyz" \
+    --valid_fraction=0.1 \
+    --scaling="rms_forces_scaling" \
+    --error_table="PerAtomMAE" \
+    --restart_latest \
+    --device=cuda \
+    --save_cpu \
+    --seed=1 \
+    --batch_size=4 \
+    --max_num_epochs=1000 \
+    --forces_weight=10 \
+    --energy_weight=10 \
+    --stress_weight=1 \
+    --weight_decay=0.0 \
+    --ema \
+    --ema_decay=0.9999 \
+    --lr=0.0001 \
+    --amsgrad \
+    --clip_grad=1.0 \
+    --multiheads_finetuning=True \
+    --pseudolabel_replay=True \
+    --weight_pt_head=0.1 \
+    --force_mh_ft_lr=True
+
+echo "Training finished"

ablations/foundation_e0/ice/seed1/VIII/naive/train.sh

@@ -0,0 +1,43 @@
+#!/bin/bash -l
+#SBATCH -J abl_fe0_s1_ice_VIII_naive
+#SBATCH -o /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VIII/naive/abl_fe0_s1_ice_VIII_naive.out.%j
+#SBATCH -e /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VIII/naive/abl_fe0_s1_ice_VIII_naive.err.%j
+#SBATCH -D /u/vueszter/work/finetuning/MACE_finetuning_supplementary/ablations/foundation_e0/ice/seed1/VIII/naive
+#SBATCH --partition=gpu
+#SBATCH --gres=gpu:1
+#SBATCH --ntasks-per-node=1
+#SBATCH --time=24:00:00
+
+module purge
+module load python-waterboa/2025.06
+eval "$(conda shell.bash hook)"
+conda activate mace
+
+srun python /u/vueszter/work/mace/mace/cli/run_train.py \
+    --name="ice_MACE_model" \
+    --foundation_model="medium-omat-0" \
+    --default_dtype='float64' \
+    --E0s="foundation" \
+    --loss="universal" \
+    --train_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/VIII/training-set-energy-forces-stress-100.extxyz" \
+    --test_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/water/data/VIII/validation-set-energy-forces-stress.extxyz" \
+    --valid_fraction=0.1 \
+    --scaling="rms_forces_scaling" \
+    --error_table="PerAtomMAE" \
+    --restart_latest \
+    --device=cuda \
+    --save_cpu \
+    --seed=1 \
+    --batch_size=4 \
+    --max_num_epochs=1000 \
+    --forces_weight=10 \
+    --energy_weight=10 \
+    --stress_weight=1 \
+    --weight_decay=0.0 \
+    --ema \
+    --ema_decay=0.9995 \
+    --lr=0.0005 \
+    --amsgrad \
+    --clip_grad=1.0
+
+echo "Training finished"

sn2-extended/data/prepare_balanced_split_data.py

@@ -0,0 +1,201 @@
+#!/usr/bin/env python3
+"""Prepare one reproducible train-178 sample and the complete valid-178 NEB triplets."""
+
+import argparse
+import hashlib
+import json
+from pathlib import Path
+
+import numpy as np
+from ase.io import read, write
+
+
+BASE = Path(__file__).resolve().parent
+OUTPUT: Path
+RNG_SEED = 20260831
+N_TRAIN = 1422
+N_SAMPLE = 178
+N_VALID = 178
+N_ISOLATED = 7
+
+
+def same_atoms(a, b) -> bool:
+    return np.array_equal(a.numbers, b.numbers)
+
+
+def digest(path: Path) -> str:
+    value = hashlib.sha256()
+    with path.open("rb") as handle:
+        for chunk in iter(lambda: handle.read(1024 * 1024), b""):
+            value.update(chunk)
+    return value.hexdigest()
+
+
+def validate_triplets(reactants, transition_states, products, name: str) -> None:
+    if not (len(reactants) == len(transition_states) == len(products)):
+        raise ValueError(f"Unequal triplet lengths for {name}")
+    for index, (reactant, ts, product) in enumerate(
+        zip(reactants, transition_states, products, strict=True)
+    ):
+        if not same_atoms(reactant, ts) or not same_atoms(reactant, product):
+            raise ValueError(f"Atom ordering mismatch for {name} reaction {index}")
+        if reactant.info.get("rxn-id") != product.info.get("rxn-id"):
+            raise ValueError(f"Reaction ID mismatch for {name} reaction {index}")
+        for atoms in (reactant, ts, product):
+            if "mp2_energy" not in atoms.info:
+                raise ValueError(f"Missing MP2 energy for {name} reaction {index}")
+
+
+def write_set(prefix: str, reactants, transition_states, products) -> dict:
+    paths = {
+        "reactants": OUTPUT / f"{prefix}_reactants.xyz",
+        "transition_states": OUTPUT / f"{prefix}_transition_states.xyz",
+        "products": OUTPUT / f"{prefix}_products.xyz",
+    }
+    write(paths["reactants"], reactants)
+    write(paths["transition_states"], transition_states)
+    write(paths["products"], products)
+    return {
+        key: {"path": str(path), "sha256": digest(path), "frames": len(reactants)}
+        for key, path in paths.items()
+    }
+
+
+def main() -> None:
+    global OUTPUT
+    parser = argparse.ArgumentParser(description=__doc__)
+    parser.add_argument(
+        "--output-dir", type=Path, required=True,
+        help="Destination for regenerated evaluation inputs; existing output files are refused.",
+    )
+    args = parser.parse_args()
+    OUTPUT = args.output_dir.expanduser().resolve()
+    expected_names = [
+        f"{prefix}_{role}.xyz"
+        for prefix in ("train178_nonrattled", "train178_rattled", "valid178")
+        for role in ("reactants", "transition_states", "products")
+    ] + ["train178_selection.tsv", "selection_metadata.json"]
+    existing = [str(OUTPUT / name) for name in expected_names if (OUTPUT / name).exists()]
+    if existing:
+        raise FileExistsError("Refusing to overwrite existing outputs: " + ", ".join(existing))
+    OUTPUT.mkdir(parents=True, exist_ok=True)
+
+    full_train_path = BASE / "sn2_1778/train.xyz"
+    full_valid_path = BASE / "sn2_1778/valid.xyz"
+    rattled_train_path = BASE / "sn2_1778_rp_rattled_0.02/train.xyz"
+    rp_valid_path = BASE / "sn2_1778_rp_only/valid.xyz"
+    rattled_valid_path = BASE / "sn2_1778_rp_rattled_0.02/valid.xyz"
+    full_test_path = BASE / "sn2_1778/test.xyz"
+
+    full_train = read(full_train_path, index=":")
+    full_valid = read(full_valid_path, index=":")
+    rattled_train = read(rattled_train_path, index=":")
+    rp_valid = read(rp_valid_path, index=":")
+    rattled_valid = read(rattled_valid_path, index=":")
+    full_test = read(full_test_path, index=":")
+
+    if len(full_train) != N_ISOLATED + 3 * N_TRAIN:
+        raise ValueError("Unexpected full training-set length")
+    if len(rattled_train) != N_ISOLATED + 2 * N_TRAIN:
+        raise ValueError("Unexpected rattled RP training-set length")
+    if len(full_valid) != 3 * N_VALID:
+        raise ValueError("Unexpected full validation-set length")
+
+    train_r = full_train[N_ISOLATED : N_ISOLATED + N_TRAIN]
+    train_ts = full_train[N_ISOLATED + N_TRAIN : N_ISOLATED + 2 * N_TRAIN]
+    train_p = full_train[N_ISOLATED + 2 * N_TRAIN :]
+    rattled_r = rattled_train[N_ISOLATED : N_ISOLATED + N_TRAIN]
+    rattled_p = rattled_train[N_ISOLATED + N_TRAIN :]
+    valid_r = full_valid[:N_VALID]
+    valid_ts = full_valid[N_VALID : 2 * N_VALID]
+    valid_p = full_valid[2 * N_VALID :]
+
+    validate_triplets(train_r, train_ts, train_p, "full_train")
+    validate_triplets(rattled_r, train_ts, rattled_p, "rattled_train")
+    validate_triplets(valid_r, valid_ts, valid_p, "valid")
+
+    for index in range(N_TRAIN):
+        expected = train_r[index].info.get("rxn-id")
+        if rattled_r[index].info.get("rxn-id") != expected:
+            raise ValueError(f"Rattled reactant ID mismatch at train index {index}")
+        if rattled_p[index].info.get("rxn-id") != expected:
+            raise ValueError(f"Rattled product ID mismatch at train index {index}")
+    if any(
+        not same_atoms(full_valid[i], rp_valid[i])
+        or not np.allclose(full_valid[i].positions, rp_valid[i].positions)
+        for i in range(N_VALID)
+    ):
+        raise ValueError("RP-only validation reactants differ from the full validation set")
+    if any(
+        not same_atoms(full_valid[i], rattled_valid[i])
+        or not np.allclose(full_valid[i].positions, rattled_valid[i].positions)
+        for i in range(N_VALID)
+    ):
+        raise ValueError("Rattled-model validation reactants differ from full validation")
+
+    rng = np.random.default_rng(RNG_SEED)
+    selected = np.sort(rng.choice(N_TRAIN, size=N_SAMPLE, replace=False))
+    selected_ids = [int(train_r[i].info["rxn-id"]) for i in selected]
+    valid_ids = [int(a.info["rxn-id"]) for a in valid_r]
+    test_ids = [int(a.info["rxn-id"]) for a in full_test[:178]]
+    if set(selected_ids) & set(valid_ids) or set(selected_ids) & set(test_ids):
+        raise ValueError("Reaction leakage between sampled train and validation/test")
+    if set(valid_ids) & set(test_ids):
+        raise ValueError("Reaction leakage between validation and test")
+
+    selected_list = selected.tolist()
+    outputs = {
+        "train_nonrattled": write_set(
+            "train178_nonrattled",
+            [train_r[i] for i in selected_list],
+            [train_ts[i] for i in selected_list],
+            [train_p[i] for i in selected_list],
+        ),
+        "train_rattled": write_set(
+            "train178_rattled",
+            [rattled_r[i] for i in selected_list],
+            [train_ts[i] for i in selected_list],
+            [rattled_p[i] for i in selected_list],
+        ),
+        "valid": write_set("valid178", valid_r, valid_ts, valid_p),
+    }
+
+    selection_path = OUTPUT / "train178_selection.tsv"
+    selection_path.write_text(
+        "sample_index\ttrain_split_index\trxn_id\n"
+        + "".join(
+            f"{sample_index}\t{split_index}\t{rxn_id}\n"
+            for sample_index, (split_index, rxn_id) in enumerate(
+                zip(selected_list, selected_ids, strict=True)
+            )
+        )
+    )
+    metadata = {
+        "rng": "numpy.random.default_rng (PCG64)",
+        "rng_seed": RNG_SEED,
+        "population": N_TRAIN,
+        "sample_size": N_SAMPLE,
+        "selection_sorted_by_train_split_index": True,
+        "selected_train_split_indices": selected_list,
+        "selected_rxn_ids": selected_ids,
+        "valid_rxn_ids": valid_ids,
+        "test_rxn_ids": test_ids,
+        "rattled_train_uses_same_reaction_indices": True,
+        "transition_states": "MP2 reference only; never inserted into NEB",
+        "sources": {
+            "full_train": str(full_train_path),
+            "rattled_train": str(rattled_train_path),
+            "full_valid": str(full_valid_path),
+        },
+        "outputs": outputs,
+        "selection_tsv": {
+            "path": str(selection_path),
+            "sha256": digest(selection_path),
+        },
+    }
+    (OUTPUT / "selection_metadata.json").write_text(json.dumps(metadata, indent=2) + "\n")
+    print(json.dumps(metadata, indent=2))
+
+
+if __name__ == "__main__":
+    main()

sn2-extended/training_runs/sn2_1778_rp_rattled_0.02/seed1/freeze/slurm-11127674.out

@@ -0,0 +1,321 @@
+cuequivariance or cuequivariance_torch is not available. Cuequivariance acceleration will be disabled.
+2026-08-27 19:44:49.099 INFO: ===========VERIFYING SETTINGS===========
+2026-08-27 19:44:49.099 INFO: MACE version: 0.3.16
+2026-08-27 19:45:11.116 INFO: CUDA version: None, CUDA device: 0
+2026-08-27 19:45:11.460 INFO: Using foundation model mace medium-omat-0 as initial checkpoint.
+Using model under Academic Software License (ASL) license, see https://github.com/gabor1/ASL 
+ To use this model you accept the terms of the license.
+Using Materials Project MACE for MACECalculator with /u/vueszter/.cache/mace/maceomat0mediummodel
+Using float64 for MACECalculator, which is slower but more accurate. Recommended for geometry optimization.
+2026-08-27 19:45:12.720 INFO: CUDA version: None, CUDA device: 0
+2026-08-27 19:45:12.723 INFO: Using head default out of  ['default']
+2026-08-27 19:45:12.723 WARNING: Using multiheads finetuning with a foundation model that is not a Materials Project model, need to provied a path to a pretraining file with --pt_train_file.
+2026-08-27 19:45:12.723 INFO: ===========LOADING INPUT DATA===========
+2026-08-27 19:45:12.723 INFO: Using heads: ['Default']
+2026-08-27 19:45:12.723 INFO: Using the key specifications to parse data:
+2026-08-27 19:45:12.723 INFO: Default: KeySpecification(info_keys={'energy': 'mp2_energy', 'stress': 'REF_stress', 'virials': 'REF_virials', 'dipole': 'dipole', 'head': 'head', 'elec_temp': 'elec_temp', 'total_charge': 'total_charge', 'polarizability': 'polarizability', 'total_spin': 'total_spin'}, arrays_keys={'forces': 'mp2_forces', 'charges': 'REF_charges'})
+2026-08-27 19:45:12.723 INFO: =============    Processing head Default     ===========
+2026-08-27 19:45:13.119 INFO: Using isolated atom energies from training file
+2026-08-27 19:45:13.151 INFO: Training set 1/1 [energy: 2844, stress: 0, virials: 0, dipole components: 0, head: 2844, elec_temp: 0, total_charge: 0, polarizability: 0, total_spin: 0, forces: 2844, charges: 0]
+2026-08-27 19:45:13.152 INFO: Total Training set [energy: 2844, stress: 0, virials: 0, dipole components: 0, head: 2844, elec_temp: 0, total_charge: 0, polarizability: 0, total_spin: 0, forces: 2844, charges: 0]
+2026-08-27 19:45:13.233 INFO: Validation set 1/1 [energy: 356, stress: 0, virials: 0, dipole components: 0, head: 356, elec_temp: 0, total_charge: 0, polarizability: 0, total_spin: 0, forces: 356, charges: 0]
+2026-08-27 19:45:13.234 INFO: Total Validation set [energy: 356, stress: 0, virials: 0, dipole components: 0, head: 356, elec_temp: 0, total_charge: 0, polarizability: 0, total_spin: 0, forces: 356, charges: 0]
+2026-08-27 19:45:13.315 INFO: Test set 1/1 [energy: 356, stress: 0, virials: 0, dipole components: 0, head: 356, elec_temp: 0, total_charge: 0, polarizability: 0, total_spin: 0, forces: 356, charges: 0]
+2026-08-27 19:45:13.315 INFO: Total Test set [energy: 356, stress: 0, virials: 0, dipole components: 0, head: 356, elec_temp: 0, total_charge: 0, polarizability: 0, total_spin: 0, forces: 356, charges: 0]
+2026-08-27 19:45:13.316 INFO: Total number of configurations: train=2844, valid=356, tests=[Default_Default: 356],
+2026-08-27 19:45:13.321 INFO: Atomic Numbers used: [np.int64(1), np.int64(6), np.int64(7), np.int64(8), np.int64(9), np.int64(17), np.int64(35)]
+2026-08-27 19:45:13.321 INFO: Atomic Energies used (z: eV) for head Default: {1: -13.600517821508213, 6: -1027.0944977126558, 7: -1482.3418207392756, 8: -2038.6266391088182, 9: -2710.614457364674, 17: -12509.081471993437, 35: -70007.06718971694}
+2026-08-27 19:45:13.321 INFO: Processing datasets for head 'Default'
+2026-08-27 19:45:14.698 INFO: Combining 1 list datasets for head 'Default'
+2026-08-27 19:45:14.826 INFO: Combining 1 list datasets for head 'Default_valid'
+2026-08-27 19:45:14.826 INFO: Combined validation datasets for Default
+2026-08-27 19:45:14.826 INFO: Head 'Default' training dataset size: 2844
+2026-08-27 19:45:14.827 INFO: Computing average number of neighbors
+2026-08-27 19:45:15.565 INFO: Average number of neighbors: 14.084563981831586
+2026-08-27 19:45:15.565 INFO: During training the following quantities will be reported: energy, forces, stress
+2026-08-27 19:45:15.565 INFO: ===========MODEL DETAILS===========
+2026-08-27 19:45:16.314 INFO: Loading FOUNDATION model
+2026-08-27 19:45:16.315 INFO: Using filtered elements: [np.int64(1), np.int64(6), np.int64(7), np.int64(8), np.int64(9), np.int64(17), np.int64(35)]
+2026-08-27 19:45:16.316 INFO: Model configuration extracted from foundation model
+2026-08-27 19:45:16.316 INFO: Using universal loss function for fine-tuning
+2026-08-27 19:45:16.316 INFO: Message passing with hidden irreps 128x0e+128x1o)
+2026-08-27 19:45:16.316 INFO: 2 layers, each with correlation order: 3 (body order: 4) and spherical harmonics up to: l=3
+2026-08-27 19:45:16.316 INFO: Radial cutoff: 6.0 A (total receptive field for each atom: 12.0 A)
+2026-08-27 19:45:16.316 INFO: Distance transform for radial basis functions: Agnesi
+2026-08-27 19:45:17.284 INFO: ===========OPTIMIZER INFORMATION===========
+2026-08-27 19:45:17.284 INFO: Using ADAM as parameter optimizer
+2026-08-27 19:45:17.284 INFO: Batch size: 8
+2026-08-27 19:45:17.284 INFO: Using Exponential Moving Average with decay: 0.999
+2026-08-27 19:45:17.285 INFO: Number of gradient updates: 71100
+2026-08-27 19:45:17.285 INFO: Learning rate: 0.001, weight decay: 0.0
+2026-08-27 19:45:17.285 INFO: UniversalLoss(energy_weight=10.000, forces_weight=10.000, stress_weight=1.000)
+2026-08-27 19:45:17.285 INFO: Freezing interaction linear weights
+2026-08-27 19:45:17.285 INFO: Freezing embedding weights
+2026-08-27 19:45:17.285 INFO: === Layer's learning rates ===
+2026-08-27 19:45:17.285 INFO: Param group 0: lr = 0.0
+2026-08-27 19:45:17.285 INFO: Param group 1: lr = 0.0
+2026-08-27 19:45:17.285 INFO: Param group 2: lr = 0.0
+2026-08-27 19:45:17.286 INFO: Param group 3: lr = 0.001
+2026-08-27 19:45:17.286 INFO: Param group 4: lr = 0.001
+2026-08-27 19:45:17.286 WARNING: Cannot find checkpoint with tag 'SN2X_1778_rpr02_freeze5_run-1' in './checkpoints'
+2026-08-27 19:45:17.286 INFO: Using gradient clipping with tolerance=1.000
+2026-08-27 19:45:17.286 INFO: 
+2026-08-27 19:45:17.286 INFO: ===========TRAINING===========
+2026-08-27 19:45:17.286 INFO: Started training, reporting errors on validation set
+2026-08-27 19:45:17.286 INFO: Loss metrics on validation set
+2026-08-27 19:45:30.560 INFO: Initial: head: Default, loss=0.00456819, MAE_E_per_atom=  223.56 meV, MAE_F=  237.90 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:46:03.486 INFO: Epoch 0: head: Default, loss=0.00078630, MAE_E_per_atom=   23.62 meV, MAE_F=   63.28 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:46:19.822 INFO: Epoch 1: head: Default, loss=0.00044719, MAE_E_per_atom=    7.71 meV, MAE_F=   44.65 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:46:36.115 INFO: Epoch 2: head: Default, loss=0.00035759, MAE_E_per_atom=    5.56 meV, MAE_F=   37.42 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:46:52.384 INFO: Epoch 3: head: Default, loss=0.00030665, MAE_E_per_atom=    4.43 meV, MAE_F=   33.19 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:47:08.714 INFO: Epoch 4: head: Default, loss=0.00027346, MAE_E_per_atom=    3.83 meV, MAE_F=   30.31 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:47:24.986 INFO: Epoch 5: head: Default, loss=0.00024966, MAE_E_per_atom=    3.40 meV, MAE_F=   28.20 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:47:41.251 INFO: Epoch 6: head: Default, loss=0.00023218, MAE_E_per_atom=    3.15 meV, MAE_F=   26.58 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:47:57.496 INFO: Epoch 7: head: Default, loss=0.00021885, MAE_E_per_atom=    2.95 meV, MAE_F=   25.35 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:48:13.751 INFO: Epoch 8: head: Default, loss=0.00020745, MAE_E_per_atom=    2.79 meV, MAE_F=   24.27 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:48:30.038 INFO: Epoch 9: head: Default, loss=0.00019740, MAE_E_per_atom=    2.60 meV, MAE_F=   23.35 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:48:46.316 INFO: Epoch 10: head: Default, loss=0.00018922, MAE_E_per_atom=    2.45 meV, MAE_F=   22.60 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:49:02.557 INFO: Epoch 11: head: Default, loss=0.00018165, MAE_E_per_atom=    2.32 meV, MAE_F=   21.90 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:49:18.915 INFO: Epoch 12: head: Default, loss=0.00017501, MAE_E_per_atom=    2.21 meV, MAE_F=   21.27 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:49:35.139 INFO: Epoch 13: head: Default, loss=0.00016920, MAE_E_per_atom=    2.10 meV, MAE_F=   20.72 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:49:51.366 INFO: Epoch 14: head: Default, loss=0.00016424, MAE_E_per_atom=    2.05 meV, MAE_F=   20.23 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:50:07.701 INFO: Epoch 15: head: Default, loss=0.00015986, MAE_E_per_atom=    1.99 meV, MAE_F=   19.81 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:50:23.953 INFO: Epoch 16: head: Default, loss=0.00015590, MAE_E_per_atom=    1.92 meV, MAE_F=   19.43 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:50:40.276 INFO: Epoch 17: head: Default, loss=0.00015187, MAE_E_per_atom=    1.86 meV, MAE_F=   19.03 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:50:56.627 INFO: Epoch 18: head: Default, loss=0.00014811, MAE_E_per_atom=    1.81 meV, MAE_F=   18.67 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:51:12.871 INFO: Epoch 19: head: Default, loss=0.00014469, MAE_E_per_atom=    1.77 meV, MAE_F=   18.32 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:51:29.141 INFO: Epoch 20: head: Default, loss=0.00014166, MAE_E_per_atom=    1.75 meV, MAE_F=   18.02 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:51:45.554 INFO: Epoch 21: head: Default, loss=0.00013878, MAE_E_per_atom=    1.70 meV, MAE_F=   17.73 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:52:01.986 INFO: Epoch 22: head: Default, loss=0.00013595, MAE_E_per_atom=    1.67 meV, MAE_F=   17.45 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:52:18.251 INFO: Epoch 23: head: Default, loss=0.00013341, MAE_E_per_atom=    1.64 meV, MAE_F=   17.20 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:52:35.025 INFO: Epoch 24: head: Default, loss=0.00013125, MAE_E_per_atom=    1.61 meV, MAE_F=   16.98 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:52:52.976 INFO: Epoch 25: head: Default, loss=0.00012915, MAE_E_per_atom=    1.57 meV, MAE_F=   16.76 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:53:10.875 INFO: Epoch 26: head: Default, loss=0.00012709, MAE_E_per_atom=    1.54 meV, MAE_F=   16.56 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:53:28.792 INFO: Epoch 27: head: Default, loss=0.00012502, MAE_E_per_atom=    1.52 meV, MAE_F=   16.35 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:53:46.687 INFO: Epoch 28: head: Default, loss=0.00012308, MAE_E_per_atom=    1.49 meV, MAE_F=   16.15 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:54:04.619 INFO: Epoch 29: head: Default, loss=0.00012128, MAE_E_per_atom=    1.46 meV, MAE_F=   15.97 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:54:22.782 INFO: Epoch 30: head: Default, loss=0.00011960, MAE_E_per_atom=    1.43 meV, MAE_F=   15.80 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:54:40.741 INFO: Epoch 31: head: Default, loss=0.00011795, MAE_E_per_atom=    1.41 meV, MAE_F=   15.64 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:54:58.697 INFO: Epoch 32: head: Default, loss=0.00011633, MAE_E_per_atom=    1.39 meV, MAE_F=   15.48 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:55:16.753 INFO: Epoch 33: head: Default, loss=0.00011495, MAE_E_per_atom=    1.37 meV, MAE_F=   15.34 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:55:34.883 INFO: Epoch 34: head: Default, loss=0.00011343, MAE_E_per_atom=    1.35 meV, MAE_F=   15.18 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:55:53.084 INFO: Epoch 35: head: Default, loss=0.00011211, MAE_E_per_atom=    1.34 meV, MAE_F=   15.04 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:56:11.362 INFO: Epoch 36: head: Default, loss=0.00011067, MAE_E_per_atom=    1.32 meV, MAE_F=   14.90 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:56:29.573 INFO: Epoch 37: head: Default, loss=0.00010944, MAE_E_per_atom=    1.30 meV, MAE_F=   14.78 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:56:47.835 INFO: Epoch 38: head: Default, loss=0.00010825, MAE_E_per_atom=    1.29 meV, MAE_F=   14.65 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:57:05.959 INFO: Epoch 39: head: Default, loss=0.00010710, MAE_E_per_atom=    1.28 meV, MAE_F=   14.53 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:57:22.233 INFO: Epoch 40: head: Default, loss=0.00010588, MAE_E_per_atom=    1.27 meV, MAE_F=   14.41 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:57:38.552 INFO: Epoch 41: head: Default, loss=0.00010483, MAE_E_per_atom=    1.25 meV, MAE_F=   14.30 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:57:54.850 INFO: Epoch 42: head: Default, loss=0.00010372, MAE_E_per_atom=    1.24 meV, MAE_F=   14.19 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:58:11.176 INFO: Epoch 43: head: Default, loss=0.00010269, MAE_E_per_atom=    1.23 meV, MAE_F=   14.08 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:58:27.475 INFO: Epoch 44: head: Default, loss=0.00010184, MAE_E_per_atom=    1.22 meV, MAE_F=   13.99 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:58:43.752 INFO: Epoch 45: head: Default, loss=0.00010096, MAE_E_per_atom=    1.21 meV, MAE_F=   13.90 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:59:00.040 INFO: Epoch 46: head: Default, loss=0.00010003, MAE_E_per_atom=    1.20 meV, MAE_F=   13.80 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:59:16.318 INFO: Epoch 47: head: Default, loss=0.00009913, MAE_E_per_atom=    1.19 meV, MAE_F=   13.71 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:59:33.148 INFO: Epoch 48: head: Default, loss=0.00009831, MAE_E_per_atom=    1.18 meV, MAE_F=   13.62 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:59:51.293 INFO: Epoch 49: head: Default, loss=0.00009764, MAE_E_per_atom=    1.17 meV, MAE_F=   13.55 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:00:09.472 INFO: Epoch 50: head: Default, loss=0.00009692, MAE_E_per_atom=    1.16 meV, MAE_F=   13.48 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:00:27.586 INFO: Epoch 51: head: Default, loss=0.00009621, MAE_E_per_atom=    1.15 meV, MAE_F=   13.41 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:00:43.861 INFO: Epoch 52: head: Default, loss=0.00009552, MAE_E_per_atom=    1.13 meV, MAE_F=   13.34 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:01:00.166 INFO: Epoch 53: head: Default, loss=0.00009478, MAE_E_per_atom=    1.13 meV, MAE_F=   13.26 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:01:16.435 INFO: Epoch 54: head: Default, loss=0.00009400, MAE_E_per_atom=    1.12 meV, MAE_F=   13.18 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:01:32.692 INFO: Epoch 55: head: Default, loss=0.00009331, MAE_E_per_atom=    1.11 meV, MAE_F=   13.11 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:01:48.994 INFO: Epoch 56: head: Default, loss=0.00009265, MAE_E_per_atom=    1.11 meV, MAE_F=   13.04 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:02:05.301 INFO: Epoch 57: head: Default, loss=0.00009196, MAE_E_per_atom=    1.11 meV, MAE_F=   12.97 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:02:21.695 INFO: Epoch 58: head: Default, loss=0.00009120, MAE_E_per_atom=    1.10 meV, MAE_F=   12.89 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:02:37.982 INFO: Epoch 59: head: Default, loss=0.00009055, MAE_E_per_atom=    1.10 meV, MAE_F=   12.82 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:02:54.282 INFO: Epoch 60: head: Default, loss=0.00009004, MAE_E_per_atom=    1.09 meV, MAE_F=   12.77 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:03:10.573 INFO: Epoch 61: head: Default, loss=0.00008939, MAE_E_per_atom=    1.08 meV, MAE_F=   12.70 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:03:26.861 INFO: Epoch 62: head: Default, loss=0.00008875, MAE_E_per_atom=    1.07 meV, MAE_F=   12.63 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:03:43.125 INFO: Epoch 63: head: Default, loss=0.00008811, MAE_E_per_atom=    1.07 meV, MAE_F=   12.57 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:03:59.427 INFO: Epoch 64: head: Default, loss=0.00008763, MAE_E_per_atom=    1.06 meV, MAE_F=   12.51 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:04:15.741 INFO: Epoch 65: head: Default, loss=0.00008727, MAE_E_per_atom=    1.06 meV, MAE_F=   12.47 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:04:32.046 INFO: Epoch 66: head: Default, loss=0.00008682, MAE_E_per_atom=    1.05 meV, MAE_F=   12.42 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:04:48.387 INFO: Epoch 67: head: Default, loss=0.00008642, MAE_E_per_atom=    1.04 meV, MAE_F=   12.38 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:05:04.704 INFO: Epoch 68: head: Default, loss=0.00008599, MAE_E_per_atom=    1.04 meV, MAE_F=   12.34 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:05:21.038 INFO: Epoch 69: head: Default, loss=0.00008547, MAE_E_per_atom=    1.03 meV, MAE_F=   12.29 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:05:37.355 INFO: Epoch 70: head: Default, loss=0.00008500, MAE_E_per_atom=    1.02 meV, MAE_F=   12.24 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:05:53.609 INFO: Epoch 71: head: Default, loss=0.00008460, MAE_E_per_atom=    1.02 meV, MAE_F=   12.20 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:06:09.873 INFO: Epoch 72: head: Default, loss=0.00008418, MAE_E_per_atom=    1.02 meV, MAE_F=   12.15 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:06:26.133 INFO: Epoch 73: head: Default, loss=0.00008366, MAE_E_per_atom=    1.01 meV, MAE_F=   12.10 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:06:42.450 INFO: Epoch 74: head: Default, loss=0.00008312, MAE_E_per_atom=    1.01 meV, MAE_F=   12.04 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:06:58.779 INFO: Epoch 75: head: Default, loss=0.00008279, MAE_E_per_atom=    1.00 meV, MAE_F=   12.00 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:07:15.052 INFO: Epoch 76: head: Default, loss=0.00008235, MAE_E_per_atom=    1.00 meV, MAE_F=   11.96 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:07:31.352 INFO: Epoch 77: head: Default, loss=0.00008203, MAE_E_per_atom=    0.99 meV, MAE_F=   11.93 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:07:47.651 INFO: Epoch 78: head: Default, loss=0.00008172, MAE_E_per_atom=    0.99 meV, MAE_F=   11.89 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:08:03.923 INFO: Epoch 79: head: Default, loss=0.00008130, MAE_E_per_atom=    0.98 meV, MAE_F=   11.85 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:08:20.290 INFO: Epoch 80: head: Default, loss=0.00008091, MAE_E_per_atom=    0.98 meV, MAE_F=   11.81 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:08:36.592 INFO: Epoch 81: head: Default, loss=0.00008052, MAE_E_per_atom=    0.98 meV, MAE_F=   11.77 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:08:52.905 INFO: Epoch 82: head: Default, loss=0.00008014, MAE_E_per_atom=    0.98 meV, MAE_F=   11.73 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:09:09.385 INFO: Epoch 83: head: Default, loss=0.00007984, MAE_E_per_atom=    0.97 meV, MAE_F=   11.70 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:09:25.646 INFO: Epoch 84: head: Default, loss=0.00007935, MAE_E_per_atom=    0.97 meV, MAE_F=   11.64 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:09:41.911 INFO: Epoch 85: head: Default, loss=0.00007906, MAE_E_per_atom=    0.96 meV, MAE_F=   11.61 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:09:58.216 INFO: Epoch 86: head: Default, loss=0.00007883, MAE_E_per_atom=    0.96 meV, MAE_F=   11.59 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:10:14.468 INFO: Epoch 87: head: Default, loss=0.00007840, MAE_E_per_atom=    0.95 meV, MAE_F=   11.54 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:10:30.718 INFO: Epoch 88: head: Default, loss=0.00007801, MAE_E_per_atom=    0.95 meV, MAE_F=   11.50 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:10:47.011 INFO: Epoch 89: head: Default, loss=0.00007761, MAE_E_per_atom=    0.95 meV, MAE_F=   11.46 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:11:03.331 INFO: Epoch 90: head: Default, loss=0.00007724, MAE_E_per_atom=    0.94 meV, MAE_F=   11.42 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:11:19.607 INFO: Epoch 91: head: Default, loss=0.00007694, MAE_E_per_atom=    0.93 meV, MAE_F=   11.39 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:11:35.839 INFO: Epoch 92: head: Default, loss=0.00007663, MAE_E_per_atom=    0.92 meV, MAE_F=   11.35 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:11:52.059 INFO: Epoch 93: head: Default, loss=0.00007625, MAE_E_per_atom=    0.92 meV, MAE_F=   11.32 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:12:08.338 INFO: Epoch 94: head: Default, loss=0.00007594, MAE_E_per_atom=    0.91 meV, MAE_F=   11.28 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:12:24.591 INFO: Epoch 95: head: Default, loss=0.00007562, MAE_E_per_atom=    0.92 meV, MAE_F=   11.25 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:12:40.852 INFO: Epoch 96: head: Default, loss=0.00007541, MAE_E_per_atom=    0.92 meV, MAE_F=   11.22 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:12:57.162 INFO: Epoch 97: head: Default, loss=0.00007515, MAE_E_per_atom=    0.92 meV, MAE_F=   11.19 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:13:13.401 INFO: Epoch 98: head: Default, loss=0.00007481, MAE_E_per_atom=    0.91 meV, MAE_F=   11.15 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:13:29.657 INFO: Epoch 99: head: Default, loss=0.00007451, MAE_E_per_atom=    0.91 meV, MAE_F=   11.12 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:13:45.880 INFO: Epoch 100: head: Default, loss=0.00007428, MAE_E_per_atom=    0.91 meV, MAE_F=   11.10 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:14:02.126 INFO: Epoch 101: head: Default, loss=0.00007407, MAE_E_per_atom=    0.90 meV, MAE_F=   11.07 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:14:18.399 INFO: Epoch 102: head: Default, loss=0.00007382, MAE_E_per_atom=    0.90 meV, MAE_F=   11.05 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:14:34.635 INFO: Epoch 103: head: Default, loss=0.00007355, MAE_E_per_atom=    0.90 meV, MAE_F=   11.02 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:14:50.938 INFO: Epoch 104: head: Default, loss=0.00007314, MAE_E_per_atom=    0.90 meV, MAE_F=   10.98 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:15:07.209 INFO: Epoch 105: head: Default, loss=0.00007292, MAE_E_per_atom=    0.90 meV, MAE_F=   10.95 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:15:23.487 INFO: Epoch 106: head: Default, loss=0.00007269, MAE_E_per_atom=    0.90 meV, MAE_F=   10.93 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:15:39.723 INFO: Epoch 107: head: Default, loss=0.00007246, MAE_E_per_atom=    0.90 meV, MAE_F=   10.91 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:15:55.909 INFO: Epoch 108: head: Default, loss=0.00007222, MAE_E_per_atom=    0.90 meV, MAE_F=   10.88 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:16:12.116 INFO: Epoch 109: head: Default, loss=0.00007200, MAE_E_per_atom=    0.89 meV, MAE_F=   10.85 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:16:28.313 INFO: Epoch 110: head: Default, loss=0.00007183, MAE_E_per_atom=    0.88 meV, MAE_F=   10.84 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:16:44.525 INFO: Epoch 111: head: Default, loss=0.00007160, MAE_E_per_atom=    0.87 meV, MAE_F=   10.81 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:17:00.744 INFO: Epoch 112: head: Default, loss=0.00007128, MAE_E_per_atom=    0.87 meV, MAE_F=   10.78 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:17:16.950 INFO: Epoch 113: head: Default, loss=0.00007110, MAE_E_per_atom=    0.87 meV, MAE_F=   10.76 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:17:33.160 INFO: Epoch 114: head: Default, loss=0.00007093, MAE_E_per_atom=    0.87 meV, MAE_F=   10.74 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:17:49.383 INFO: Epoch 115: head: Default, loss=0.00007068, MAE_E_per_atom=    0.87 meV, MAE_F=   10.71 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:18:05.611 INFO: Epoch 116: head: Default, loss=0.00007037, MAE_E_per_atom=    0.86 meV, MAE_F=   10.68 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:18:21.818 INFO: Epoch 117: head: Default, loss=0.00007011, MAE_E_per_atom=    0.86 meV, MAE_F=   10.65 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:18:38.039 INFO: Epoch 118: head: Default, loss=0.00006991, MAE_E_per_atom=    0.85 meV, MAE_F=   10.63 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:18:54.253 INFO: Epoch 119: head: Default, loss=0.00006967, MAE_E_per_atom=    0.85 meV, MAE_F=   10.60 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:19:10.473 INFO: Epoch 120: head: Default, loss=0.00006944, MAE_E_per_atom=    0.85 meV, MAE_F=   10.57 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:19:26.688 INFO: Epoch 121: head: Default, loss=0.00006922, MAE_E_per_atom=    0.85 meV, MAE_F=   10.55 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:19:42.917 INFO: Epoch 122: head: Default, loss=0.00006900, MAE_E_per_atom=    0.84 meV, MAE_F=   10.52 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:19:59.150 INFO: Epoch 123: head: Default, loss=0.00006886, MAE_E_per_atom=    0.84 meV, MAE_F=   10.51 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:20:15.407 INFO: Epoch 124: head: Default, loss=0.00006876, MAE_E_per_atom=    0.84 meV, MAE_F=   10.50 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:20:31.641 INFO: Epoch 125: head: Default, loss=0.00006860, MAE_E_per_atom=    0.84 meV, MAE_F=   10.48 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:20:47.904 INFO: Epoch 126: head: Default, loss=0.00006835, MAE_E_per_atom=    0.83 meV, MAE_F=   10.46 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:21:04.146 INFO: Epoch 127: head: Default, loss=0.00006817, MAE_E_per_atom=    0.83 meV, MAE_F=   10.43 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:21:20.376 INFO: Epoch 128: head: Default, loss=0.00006799, MAE_E_per_atom=    0.83 meV, MAE_F=   10.42 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:21:36.607 INFO: Epoch 129: head: Default, loss=0.00006779, MAE_E_per_atom=    0.83 meV, MAE_F=   10.39 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:21:52.857 INFO: Epoch 130: head: Default, loss=0.00006761, MAE_E_per_atom=    0.83 meV, MAE_F=   10.37 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:22:09.096 INFO: Epoch 131: head: Default, loss=0.00006745, MAE_E_per_atom=    0.82 meV, MAE_F=   10.35 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:22:25.350 INFO: Epoch 132: head: Default, loss=0.00006727, MAE_E_per_atom=    0.82 meV, MAE_F=   10.33 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:22:41.564 INFO: Epoch 133: head: Default, loss=0.00006702, MAE_E_per_atom=    0.82 meV, MAE_F=   10.31 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:22:57.771 INFO: Epoch 134: head: Default, loss=0.00006679, MAE_E_per_atom=    0.82 meV, MAE_F=   10.28 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:23:13.989 INFO: Epoch 135: head: Default, loss=0.00006664, MAE_E_per_atom=    0.81 meV, MAE_F=   10.26 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:23:30.223 INFO: Epoch 136: head: Default, loss=0.00006655, MAE_E_per_atom=    0.82 meV, MAE_F=   10.26 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:23:46.447 INFO: Epoch 137: head: Default, loss=0.00006634, MAE_E_per_atom=    0.82 meV, MAE_F=   10.24 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:24:02.681 INFO: Epoch 138: head: Default, loss=0.00006617, MAE_E_per_atom=    0.82 meV, MAE_F=   10.22 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:24:18.909 INFO: Epoch 139: head: Default, loss=0.00006600, MAE_E_per_atom=    0.81 meV, MAE_F=   10.20 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:24:35.158 INFO: Epoch 140: head: Default, loss=0.00006583, MAE_E_per_atom=    0.81 meV, MAE_F=   10.17 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:24:51.390 INFO: Epoch 141: head: Default, loss=0.00006566, MAE_E_per_atom=    0.81 meV, MAE_F=   10.15 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:25:07.642 INFO: Epoch 142: head: Default, loss=0.00006547, MAE_E_per_atom=    0.81 meV, MAE_F=   10.13 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:25:23.918 INFO: Epoch 143: head: Default, loss=0.00006525, MAE_E_per_atom=    0.81 meV, MAE_F=   10.10 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:25:40.070 INFO: Epoch 144: head: Default, loss=0.00006504, MAE_E_per_atom=    0.80 meV, MAE_F=   10.08 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:25:56.185 INFO: Epoch 145: head: Default, loss=0.00006492, MAE_E_per_atom=    0.80 meV, MAE_F=   10.07 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:26:12.296 INFO: Epoch 146: head: Default, loss=0.00006475, MAE_E_per_atom=    0.80 meV, MAE_F=   10.05 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:26:28.360 INFO: Epoch 147: head: Default, loss=0.00006467, MAE_E_per_atom=    0.80 meV, MAE_F=   10.05 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:26:44.437 INFO: Epoch 148: head: Default, loss=0.00006457, MAE_E_per_atom=    0.80 meV, MAE_F=   10.04 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:27:00.486 INFO: Epoch 149: head: Default, loss=0.00006452, MAE_E_per_atom=    0.80 meV, MAE_F=   10.03 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:27:16.544 INFO: Epoch 150: head: Default, loss=0.00006436, MAE_E_per_atom=    0.79 meV, MAE_F=   10.01 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:27:32.584 INFO: Epoch 151: head: Default, loss=0.00006426, MAE_E_per_atom=    0.79 meV, MAE_F=   10.00 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:27:48.640 INFO: Epoch 152: head: Default, loss=0.00006411, MAE_E_per_atom=    0.79 meV, MAE_F=    9.98 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:28:04.816 INFO: Epoch 153: head: Default, loss=0.00006395, MAE_E_per_atom=    0.78 meV, MAE_F=    9.96 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:28:20.899 INFO: Epoch 154: head: Default, loss=0.00006375, MAE_E_per_atom=    0.78 meV, MAE_F=    9.94 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:28:36.966 INFO: Epoch 155: head: Default, loss=0.00006360, MAE_E_per_atom=    0.78 meV, MAE_F=    9.92 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:28:53.036 INFO: Epoch 156: head: Default, loss=0.00006348, MAE_E_per_atom=    0.78 meV, MAE_F=    9.91 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:29:09.098 INFO: Epoch 157: head: Default, loss=0.00006338, MAE_E_per_atom=    0.77 meV, MAE_F=    9.90 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:29:25.186 INFO: Epoch 158: head: Default, loss=0.00006321, MAE_E_per_atom=    0.77 meV, MAE_F=    9.88 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:29:41.247 INFO: Epoch 159: head: Default, loss=0.00006298, MAE_E_per_atom=    0.77 meV, MAE_F=    9.86 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:29:57.318 INFO: Epoch 160: head: Default, loss=0.00006283, MAE_E_per_atom=    0.77 meV, MAE_F=    9.84 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:30:13.391 INFO: Epoch 161: head: Default, loss=0.00006273, MAE_E_per_atom=    0.77 meV, MAE_F=    9.83 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:30:29.462 INFO: Epoch 162: head: Default, loss=0.00006261, MAE_E_per_atom=    0.77 meV, MAE_F=    9.82 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:30:45.550 INFO: Epoch 163: head: Default, loss=0.00006245, MAE_E_per_atom=    0.77 meV, MAE_F=    9.80 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:31:01.657 INFO: Epoch 164: head: Default, loss=0.00006232, MAE_E_per_atom=    0.77 meV, MAE_F=    9.78 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:31:17.759 INFO: Epoch 165: head: Default, loss=0.00006224, MAE_E_per_atom=    0.76 meV, MAE_F=    9.77 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:31:33.837 INFO: Epoch 166: head: Default, loss=0.00006206, MAE_E_per_atom=    0.76 meV, MAE_F=    9.76 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:31:49.927 INFO: Epoch 167: head: Default, loss=0.00006187, MAE_E_per_atom=    0.76 meV, MAE_F=    9.73 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:32:06.041 INFO: Epoch 168: head: Default, loss=0.00006166, MAE_E_per_atom=    0.76 meV, MAE_F=    9.71 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:32:22.145 INFO: Epoch 169: head: Default, loss=0.00006159, MAE_E_per_atom=    0.76 meV, MAE_F=    9.70 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:32:38.258 INFO: Epoch 170: head: Default, loss=0.00006145, MAE_E_per_atom=    0.76 meV, MAE_F=    9.69 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:32:54.350 INFO: Epoch 171: head: Default, loss=0.00006140, MAE_E_per_atom=    0.76 meV, MAE_F=    9.68 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:33:10.445 INFO: Epoch 172: head: Default, loss=0.00006128, MAE_E_per_atom=    0.76 meV, MAE_F=    9.67 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:33:26.550 INFO: Epoch 173: head: Default, loss=0.00006116, MAE_E_per_atom=    0.76 meV, MAE_F=    9.66 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:33:42.644 INFO: Epoch 174: head: Default, loss=0.00006103, MAE_E_per_atom=    0.76 meV, MAE_F=    9.64 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:33:58.744 INFO: Epoch 175: head: Default, loss=0.00006100, MAE_E_per_atom=    0.76 meV, MAE_F=    9.64 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:34:14.855 INFO: Epoch 176: head: Default, loss=0.00006086, MAE_E_per_atom=    0.76 meV, MAE_F=    9.63 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:34:30.970 INFO: Epoch 177: head: Default, loss=0.00006073, MAE_E_per_atom=    0.75 meV, MAE_F=    9.61 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:34:47.063 INFO: Epoch 178: head: Default, loss=0.00006066, MAE_E_per_atom=    0.75 meV, MAE_F=    9.60 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:35:03.163 INFO: Epoch 179: head: Default, loss=0.00006053, MAE_E_per_atom=    0.75 meV, MAE_F=    9.58 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:35:19.264 INFO: Epoch 180: head: Default, loss=0.00006046, MAE_E_per_atom=    0.75 meV, MAE_F=    9.57 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:35:35.357 INFO: Epoch 181: head: Default, loss=0.00006029, MAE_E_per_atom=    0.75 meV, MAE_F=    9.56 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:35:51.441 INFO: Epoch 182: head: Default, loss=0.00006013, MAE_E_per_atom=    0.75 meV, MAE_F=    9.54 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:36:07.547 INFO: Epoch 183: head: Default, loss=0.00006003, MAE_E_per_atom=    0.75 meV, MAE_F=    9.53 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:36:23.637 INFO: Epoch 184: head: Default, loss=0.00005989, MAE_E_per_atom=    0.75 meV, MAE_F=    9.51 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:36:39.726 INFO: Epoch 185: head: Default, loss=0.00005974, MAE_E_per_atom=    0.75 meV, MAE_F=    9.50 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:36:55.835 INFO: Epoch 186: head: Default, loss=0.00005964, MAE_E_per_atom=    0.75 meV, MAE_F=    9.48 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:37:11.960 INFO: Epoch 187: head: Default, loss=0.00005956, MAE_E_per_atom=    0.74 meV, MAE_F=    9.48 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:37:28.067 INFO: Epoch 188: head: Default, loss=0.00005946, MAE_E_per_atom=    0.74 meV, MAE_F=    9.47 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:37:44.198 INFO: Epoch 189: head: Default, loss=0.00005935, MAE_E_per_atom=    0.74 meV, MAE_F=    9.45 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:38:00.320 INFO: Epoch 190: head: Default, loss=0.00005923, MAE_E_per_atom=    0.74 meV, MAE_F=    9.44 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:38:16.441 INFO: Epoch 191: head: Default, loss=0.00005927, MAE_E_per_atom=    0.74 meV, MAE_F=    9.45 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:38:32.496 INFO: Epoch 192: head: Default, loss=0.00005923, MAE_E_per_atom=    0.74 meV, MAE_F=    9.44 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:38:48.570 INFO: Epoch 193: head: Default, loss=0.00005913, MAE_E_per_atom=    0.74 meV, MAE_F=    9.43 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:39:04.715 INFO: Epoch 194: head: Default, loss=0.00005905, MAE_E_per_atom=    0.74 meV, MAE_F=    9.42 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:39:20.813 INFO: Epoch 195: head: Default, loss=0.00005899, MAE_E_per_atom=    0.73 meV, MAE_F=    9.42 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:39:36.943 INFO: Epoch 196: head: Default, loss=0.00005883, MAE_E_per_atom=    0.73 meV, MAE_F=    9.40 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:39:53.075 INFO: Epoch 197: head: Default, loss=0.00005868, MAE_E_per_atom=    0.73 meV, MAE_F=    9.38 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:40:09.184 INFO: Epoch 198: head: Default, loss=0.00005857, MAE_E_per_atom=    0.73 meV, MAE_F=    9.37 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:40:25.296 INFO: Epoch 199: head: Default, loss=0.00005859, MAE_E_per_atom=    0.73 meV, MAE_F=    9.38 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:40:25.297 INFO: Training complete
+2026-08-27 20:40:25.297 INFO: 
+2026-08-27 20:40:25.297 INFO: ===========RESULTS===========
+2026-08-27 20:40:25.425 INFO: Loading checkpoint: ./checkpoints/SN2X_1778_rpr02_freeze5_run-1_epoch-198.pt
+2026-08-27 20:40:25.468 INFO: Loaded Stage one model from epoch 198 for evaluation
+2026-08-27 20:40:25.468 INFO: Saving model to checkpoints/SN2X_1778_rpr02_freeze5_run-1.model
+2026-08-27 20:40:25.619 INFO: Compiling model, saving metadata to SN2X_1778_rpr02_freeze5_compiled.model
+2026-08-27 20:40:26.652 INFO: Computing metrics for training, validation, and test sets
+2026-08-27 20:40:26.653 INFO: Skipping evaluation for heads: ['pt_head']
+2026-08-27 20:40:26.653 INFO: Evaluating train_Default ...
+2026-08-27 20:40:36.702 INFO: Evaluating valid_Default ...
+2026-08-27 20:40:37.750 INFO: Error-table on TRAIN and VALID:
++---------------+--------------------+-----------------+------------------+--------------------------------------+
+|  config_type  | MAE E / meV / atom | MAE F / meV / A | relative F MAE % | MAE Stress (Virials) / meV / A (A^3) |
++---------------+--------------------+-----------------+------------------+--------------------------------------+
+| train_Default |           0.7      |          9.4    |         1.43     |                 None                 |
+| valid_Default |           0.7      |          9.4    |        40.46     |                 None                 |
++---------------+--------------------+-----------------+------------------+--------------------------------------+
+2026-08-27 20:40:37.750 INFO: Evaluating Default_Default_Default ...
+2026-08-27 20:40:38.632 INFO: Error-table on TEST:
++-------------------------+--------------------+-----------------+------------------+--------------------------------------+
+|       config_type       | MAE E / meV / atom | MAE F / meV / A | relative F MAE % | MAE Stress (Virials) / meV / A (A^3) |
++-------------------------+--------------------+-----------------+------------------+--------------------------------------+
+| Default_Default_Default |           0.8      |         10.1    |        43.73     |                 None                 |
++-------------------------+--------------------+-----------------+------------------+--------------------------------------+
+2026-08-27 20:40:54.011 INFO: Done
+Training finished
+                                  
+================================= 
+Global information about the job: 
+================================= 
+  
+Job owner: vueszter(57319)
+Job name:  sn2x_1778_rpr02_s1_freeze
+Node list: vipa1242
+Job start: Thu Aug 27 19:44:06 CEST 2026
+Job end:   Thu Aug 27 20:41:01 CEST 2026
+Work dir:  /u/vueszter/work/finetuning/revision/sn2-extended/sn2_1778_rp_rattled_0.02/seed1/freeze/./
+Command:   /viper/u2/vueszter/work/finetuning/revision/sn2-extended/sn2_1778_rp_rattled_0.02/seed1/freeze/train.sh
+  
+  
+  
+==========================================================================================
+Information on jobsteps (Note: MaxRSS/AveRSS is the maximum/average over all 
+tasks of the per-task memory high-water marks; cf. "man sacct"): 
+==========================================================================================
+  
+JobID            JobName NNodes NTasks  NCPUS       MaxRSS       AveRSS    Elapsed ExitCode
+------------- ---------- ------ ------ ------ ------------ ------------ ---------- --------
+11127674      sn2x_1778_      1            48                             00:56:55      0:0
+11127674.0        python      1      1     48     2919.64M     2919.64M   00:56:46      0:0
+  
+Maximum memory per node: 3.061461 GB (defined as MaxRSS*Ntasks/NNodes)
+CPU utilization: 4.3 %
+  

sn2-extended/training_runs/sn2_1778_rp_rattled_0.02/seed1/freeze/train.sh

@@ -0,0 +1,50 @@
+#!/bin/bash -l
+#SBATCH -J sn2x_1778_rpr02_s1_freeze
+#SBATCH -o ./slurm-%j.out
+#SBATCH -e ./slurm-%j.err
+#SBATCH -D ./
+#SBATCH --partition=gpu
+#SBATCH --gres=gpu:1
+#SBATCH --ntasks-per-node=1
+#SBATCH --time=24:00:00
+
+set -euo pipefail
+module purge
+module load python-waterboa/2025.06
+eval "$(conda shell.bash hook)"
+conda activate mace
+
+for required in "/u/vueszter/work/finetuning/MACE_finetuning_supplementary/sn2-extended/data/sn2_1778_rp_rattled_0.02/train.xyz" "/u/vueszter/work/finetuning/MACE_finetuning_supplementary/sn2-extended/data/sn2_1778_rp_rattled_0.02/valid.xyz" "/u/vueszter/work/finetuning/MACE_finetuning_supplementary/sn2-extended/data/sn2_1778_rp_rattled_0.02/test.xyz"; do
+    [[ -s "$required" ]] || { echo "Missing prepared dataset: $required" >&2; exit 2; }
+done
+
+# E0s are intentionally read from the isolated-atom configurations in train.xyz.
+srun python /u/vueszter/work/mace/mace/cli/run_train.py \
+    --name="SN2X_1778_rpr02_freeze5" \
+    --foundation_model="medium-omat-0" \
+    --default_dtype='float64' \
+    --loss="universal" \
+    --train_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/sn2-extended/data/sn2_1778_rp_rattled_0.02/train.xyz" \
+    --valid_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/sn2-extended/data/sn2_1778_rp_rattled_0.02/valid.xyz" \
+    --test_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/sn2-extended/data/sn2_1778_rp_rattled_0.02/test.xyz" \
+    --scaling="rms_forces_scaling" \
+    --error_table="PerAtomMAE" \
+    --batch_size=8 \
+    --max_num_epochs=200 \
+    --forces_weight=10 \
+    --energy_weight=10 \
+    --weight_decay=0.0 \
+    --ema \
+    --ema_decay=0.999 \
+    --lr=0.001 \
+    --amsgrad \
+    --clip_grad=1.0 \
+    --restart_latest \
+    --save_cpu \
+    --device=cuda \
+    --energy_key="mp2_energy" \
+    --forces_key="mp2_forces" \
+    --seed=1 \
+    --freeze=5
+
+echo "Training finished"

sn2-extended/training_runs/sn2_1778_rp_rattled_0.02/seed1/lora/slurm-11127675.out

@@ -0,0 +1,323 @@
+cuequivariance or cuequivariance_torch is not available. Cuequivariance acceleration will be disabled.
+2026-08-27 19:44:49.098 INFO: ===========VERIFYING SETTINGS===========
+2026-08-27 19:44:49.099 INFO: MACE version: 0.3.16
+2026-08-27 19:45:11.115 INFO: CUDA version: None, CUDA device: 0
+2026-08-27 19:45:11.460 INFO: Using foundation model mace medium-omat-0 as initial checkpoint.
+Using model under Academic Software License (ASL) license, see https://github.com/gabor1/ASL 
+ To use this model you accept the terms of the license.
+Using Materials Project MACE for MACECalculator with /u/vueszter/.cache/mace/maceomat0mediummodel
+Using float64 for MACECalculator, which is slower but more accurate. Recommended for geometry optimization.
+2026-08-27 19:45:12.724 INFO: CUDA version: None, CUDA device: 0
+2026-08-27 19:45:12.727 INFO: Using head default out of  ['default']
+2026-08-27 19:45:12.727 WARNING: Using multiheads finetuning with a foundation model that is not a Materials Project model, need to provied a path to a pretraining file with --pt_train_file.
+2026-08-27 19:45:12.727 INFO: ===========LOADING INPUT DATA===========
+2026-08-27 19:45:12.727 INFO: Using heads: ['Default']
+2026-08-27 19:45:12.727 INFO: Using the key specifications to parse data:
+2026-08-27 19:45:12.727 INFO: Default: KeySpecification(info_keys={'energy': 'mp2_energy', 'stress': 'REF_stress', 'virials': 'REF_virials', 'dipole': 'dipole', 'head': 'head', 'elec_temp': 'elec_temp', 'total_charge': 'total_charge', 'polarizability': 'polarizability', 'total_spin': 'total_spin'}, arrays_keys={'forces': 'mp2_forces', 'charges': 'REF_charges'})
+2026-08-27 19:45:12.727 INFO: =============    Processing head Default     ===========
+2026-08-27 19:45:13.134 INFO: Using isolated atom energies from training file
+2026-08-27 19:45:13.165 INFO: Training set 1/1 [energy: 2844, stress: 0, virials: 0, dipole components: 0, head: 2844, elec_temp: 0, total_charge: 0, polarizability: 0, total_spin: 0, forces: 2844, charges: 0]
+2026-08-27 19:45:13.166 INFO: Total Training set [energy: 2844, stress: 0, virials: 0, dipole components: 0, head: 2844, elec_temp: 0, total_charge: 0, polarizability: 0, total_spin: 0, forces: 2844, charges: 0]
+2026-08-27 19:45:13.248 INFO: Validation set 1/1 [energy: 356, stress: 0, virials: 0, dipole components: 0, head: 356, elec_temp: 0, total_charge: 0, polarizability: 0, total_spin: 0, forces: 356, charges: 0]
+2026-08-27 19:45:13.248 INFO: Total Validation set [energy: 356, stress: 0, virials: 0, dipole components: 0, head: 356, elec_temp: 0, total_charge: 0, polarizability: 0, total_spin: 0, forces: 356, charges: 0]
+2026-08-27 19:45:13.330 INFO: Test set 1/1 [energy: 356, stress: 0, virials: 0, dipole components: 0, head: 356, elec_temp: 0, total_charge: 0, polarizability: 0, total_spin: 0, forces: 356, charges: 0]
+2026-08-27 19:45:13.330 INFO: Total Test set [energy: 356, stress: 0, virials: 0, dipole components: 0, head: 356, elec_temp: 0, total_charge: 0, polarizability: 0, total_spin: 0, forces: 356, charges: 0]
+2026-08-27 19:45:13.330 INFO: Total number of configurations: train=2844, valid=356, tests=[Default_Default: 356],
+2026-08-27 19:45:13.335 INFO: Atomic Numbers used: [np.int64(1), np.int64(6), np.int64(7), np.int64(8), np.int64(9), np.int64(17), np.int64(35)]
+2026-08-27 19:45:13.335 INFO: Atomic Energies used (z: eV) for head Default: {1: -13.600517821508213, 6: -1027.0944977126558, 7: -1482.3418207392756, 8: -2038.6266391088182, 9: -2710.614457364674, 17: -12509.081471993437, 35: -70007.06718971694}
+2026-08-27 19:45:13.335 INFO: Processing datasets for head 'Default'
+2026-08-27 19:45:14.697 INFO: Combining 1 list datasets for head 'Default'
+2026-08-27 19:45:14.824 INFO: Combining 1 list datasets for head 'Default_valid'
+2026-08-27 19:45:14.824 INFO: Combined validation datasets for Default
+2026-08-27 19:45:14.824 INFO: Head 'Default' training dataset size: 2844
+2026-08-27 19:45:14.825 INFO: Computing average number of neighbors
+2026-08-27 19:45:15.522 INFO: Average number of neighbors: 14.084563981831586
+2026-08-27 19:45:15.522 INFO: During training the following quantities will be reported: energy, forces, stress
+2026-08-27 19:45:15.522 INFO: ===========MODEL DETAILS===========
+2026-08-27 19:45:16.256 INFO: Loading FOUNDATION model
+2026-08-27 19:45:16.257 INFO: Using filtered elements: [np.int64(1), np.int64(6), np.int64(7), np.int64(8), np.int64(9), np.int64(17), np.int64(35)]
+2026-08-27 19:45:16.257 INFO: Model configuration extracted from foundation model
+2026-08-27 19:45:16.257 INFO: Using universal loss function for fine-tuning
+2026-08-27 19:45:16.257 INFO: Message passing with hidden irreps 128x0e+128x1o)
+2026-08-27 19:45:16.257 INFO: 2 layers, each with correlation order: 3 (body order: 4) and spherical harmonics up to: l=3
+2026-08-27 19:45:16.257 INFO: Radial cutoff: 6.0 A (total receptive field for each atom: 12.0 A)
+2026-08-27 19:45:16.257 INFO: Distance transform for radial basis functions: Agnesi
+2026-08-27 19:45:17.213 INFO: Injecting LoRA layers with rank=4 and alpha=1.0
+2026-08-27 19:45:17.213 INFO: Original model has 1138734 trainable parameters.
+2026-08-27 19:45:17.544 INFO: Model with LoRA has 1168250 trainable parameters.
+2026-08-27 19:45:17.544 INFO: ===========OPTIMIZER INFORMATION===========
+2026-08-27 19:45:17.544 INFO: Using ADAM as parameter optimizer
+2026-08-27 19:45:17.544 INFO: Batch size: 8
+2026-08-27 19:45:17.544 INFO: Using Exponential Moving Average with decay: 0.99
+2026-08-27 19:45:17.545 INFO: Number of gradient updates: 71100
+2026-08-27 19:45:17.545 INFO: Learning rate: 0.01, weight decay: 0.0
+2026-08-27 19:45:17.545 INFO: UniversalLoss(energy_weight=10.000, forces_weight=10.000, stress_weight=1.000)
+2026-08-27 19:45:17.545 INFO: === Layer's learning rates ===
+2026-08-27 19:45:17.545 INFO: Param group 0: lr = 0.01
+2026-08-27 19:45:17.545 INFO: Param group 1: lr = 0.01
+2026-08-27 19:45:17.545 INFO: Param group 2: lr = 0.01
+2026-08-27 19:45:17.545 INFO: Param group 3: lr = 0.01
+2026-08-27 19:45:17.546 INFO: Param group 4: lr = 0.01
+2026-08-27 19:45:17.546 WARNING: Cannot find checkpoint with tag 'SN2X_1778_rpr02_lora_run-1' in './checkpoints'
+2026-08-27 19:45:17.547 INFO: Using gradient clipping with tolerance=10.000
+2026-08-27 19:45:17.547 INFO: 
+2026-08-27 19:45:17.547 INFO: ===========TRAINING===========
+2026-08-27 19:45:17.547 INFO: Started training, reporting errors on validation set
+2026-08-27 19:45:17.547 INFO: Loss metrics on validation set
+2026-08-27 19:45:32.277 INFO: Initial: head: Default, loss=0.00456819, MAE_E_per_atom=  223.56 meV, MAE_F=  237.90 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:46:12.034 INFO: Epoch 0: head: Default, loss=0.00057015, MAE_E_per_atom=    9.42 meV, MAE_F=   55.57 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:46:35.058 INFO: Epoch 1: head: Default, loss=0.00039901, MAE_E_per_atom=    5.59 meV, MAE_F=   41.81 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:46:57.986 INFO: Epoch 2: head: Default, loss=0.00033279, MAE_E_per_atom=    4.56 meV, MAE_F=   35.92 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:47:21.811 INFO: Epoch 3: head: Default, loss=0.00028940, MAE_E_per_atom=    3.68 meV, MAE_F=   32.09 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:47:46.705 INFO: Epoch 4: head: Default, loss=0.00026309, MAE_E_per_atom=    3.30 meV, MAE_F=   29.60 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:48:11.528 INFO: Epoch 5: head: Default, loss=0.00024313, MAE_E_per_atom=    2.91 meV, MAE_F=   27.84 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:48:36.315 INFO: Epoch 6: head: Default, loss=0.00022796, MAE_E_per_atom=    2.79 meV, MAE_F=   26.37 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:49:01.047 INFO: Epoch 7: head: Default, loss=0.00021275, MAE_E_per_atom=    2.72 meV, MAE_F=   24.85 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:49:25.751 INFO: Epoch 8: head: Default, loss=0.00020323, MAE_E_per_atom=    2.56 meV, MAE_F=   23.99 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:49:50.049 INFO: Epoch 9: head: Default, loss=0.00019528, MAE_E_per_atom=    2.31 meV, MAE_F=   23.25 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:50:14.577 INFO: Epoch 10: head: Default, loss=0.00018717, MAE_E_per_atom=    2.33 meV, MAE_F=   22.44 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:50:39.244 INFO: Epoch 11: head: Default, loss=0.00018077, MAE_E_per_atom=    2.17 meV, MAE_F=   21.84 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:51:03.971 INFO: Epoch 12: head: Default, loss=0.00017642, MAE_E_per_atom=    2.18 meV, MAE_F=   21.39 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:51:28.705 INFO: Epoch 13: head: Default, loss=0.00016944, MAE_E_per_atom=    1.99 meV, MAE_F=   20.76 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:51:53.426 INFO: Epoch 14: head: Default, loss=0.00016607, MAE_E_per_atom=    1.95 meV, MAE_F=   20.42 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:52:16.770 INFO: Epoch 15: head: Default, loss=0.00016378, MAE_E_per_atom=    2.00 meV, MAE_F=   20.16 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:52:39.591 INFO: Epoch 16: head: Default, loss=0.00015813, MAE_E_per_atom=    1.95 meV, MAE_F=   19.61 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:53:02.414 INFO: Epoch 17: head: Default, loss=0.00015351, MAE_E_per_atom=    1.82 meV, MAE_F=   19.18 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:53:25.184 INFO: Epoch 18: head: Default, loss=0.00015141, MAE_E_per_atom=    1.80 meV, MAE_F=   18.98 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:53:48.006 INFO: Epoch 19: head: Default, loss=0.00014787, MAE_E_per_atom=    1.68 meV, MAE_F=   18.65 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:54:10.816 INFO: Epoch 20: head: Default, loss=0.00014526, MAE_E_per_atom=    1.62 meV, MAE_F=   18.40 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:54:33.596 INFO: Epoch 21: head: Default, loss=0.00014397, MAE_E_per_atom=    1.62 meV, MAE_F=   18.26 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:54:56.422 INFO: Epoch 22: head: Default, loss=0.00014001, MAE_E_per_atom=    1.56 meV, MAE_F=   17.88 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:55:19.208 INFO: Epoch 23: head: Default, loss=0.00013920, MAE_E_per_atom=    1.66 meV, MAE_F=   17.76 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:55:42.042 INFO: Epoch 24: head: Default, loss=0.00013651, MAE_E_per_atom=    1.59 meV, MAE_F=   17.50 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:56:04.866 INFO: Epoch 25: head: Default, loss=0.00013477, MAE_E_per_atom=    1.56 meV, MAE_F=   17.34 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:56:27.683 INFO: Epoch 26: head: Default, loss=0.00013334, MAE_E_per_atom=    1.55 meV, MAE_F=   17.19 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:56:50.544 INFO: Epoch 27: head: Default, loss=0.00013167, MAE_E_per_atom=    1.51 meV, MAE_F=   17.00 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:57:13.430 INFO: Epoch 28: head: Default, loss=0.00012982, MAE_E_per_atom=    1.41 meV, MAE_F=   16.86 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:57:36.272 INFO: Epoch 29: head: Default, loss=0.00012812, MAE_E_per_atom=    1.46 meV, MAE_F=   16.68 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:57:59.107 INFO: Epoch 30: head: Default, loss=0.00012735, MAE_E_per_atom=    1.40 meV, MAE_F=   16.59 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:58:21.688 INFO: Epoch 31: head: Default, loss=0.00012589, MAE_E_per_atom=    1.41 meV, MAE_F=   16.46 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:58:44.252 INFO: Epoch 32: head: Default, loss=0.00012441, MAE_E_per_atom=    1.41 meV, MAE_F=   16.29 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:59:07.186 INFO: Epoch 33: head: Default, loss=0.00012305, MAE_E_per_atom=    1.41 meV, MAE_F=   16.17 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:59:29.742 INFO: Epoch 34: head: Default, loss=0.00012179, MAE_E_per_atom=    1.41 meV, MAE_F=   16.03 meV / A, MAE_stress=None meV / A^3
+2026-08-27 19:59:52.330 INFO: Epoch 35: head: Default, loss=0.00012070, MAE_E_per_atom=    1.40 meV, MAE_F=   15.92 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:00:14.949 INFO: Epoch 36: head: Default, loss=0.00011994, MAE_E_per_atom=    1.37 meV, MAE_F=   15.84 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:00:37.765 INFO: Epoch 37: head: Default, loss=0.00011798, MAE_E_per_atom=    1.34 meV, MAE_F=   15.66 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:01:00.434 INFO: Epoch 38: head: Default, loss=0.00011758, MAE_E_per_atom=    1.39 meV, MAE_F=   15.60 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:01:23.103 INFO: Epoch 39: head: Default, loss=0.00011665, MAE_E_per_atom=    1.40 meV, MAE_F=   15.49 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:01:45.779 INFO: Epoch 40: head: Default, loss=0.00011605, MAE_E_per_atom=    1.34 meV, MAE_F=   15.45 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:02:08.463 INFO: Epoch 41: head: Default, loss=0.00011510, MAE_E_per_atom=    1.36 meV, MAE_F=   15.34 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:02:31.221 INFO: Epoch 42: head: Default, loss=0.00011428, MAE_E_per_atom=    1.27 meV, MAE_F=   15.29 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:02:53.957 INFO: Epoch 43: head: Default, loss=0.00011232, MAE_E_per_atom=    1.28 meV, MAE_F=   15.08 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:03:16.707 INFO: Epoch 44: head: Default, loss=0.00011203, MAE_E_per_atom=    1.27 meV, MAE_F=   15.05 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:03:39.471 INFO: Epoch 45: head: Default, loss=0.00011085, MAE_E_per_atom=    1.30 meV, MAE_F=   14.93 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:04:02.187 INFO: Epoch 46: head: Default, loss=0.00010983, MAE_E_per_atom=    1.24 meV, MAE_F=   14.83 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:04:24.912 INFO: Epoch 47: head: Default, loss=0.00010861, MAE_E_per_atom=    1.23 meV, MAE_F=   14.70 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:04:47.627 INFO: Epoch 48: head: Default, loss=0.00010977, MAE_E_per_atom=    1.27 meV, MAE_F=   14.81 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:05:10.292 INFO: Epoch 49: head: Default, loss=0.00010821, MAE_E_per_atom=    1.22 meV, MAE_F=   14.65 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:05:33.008 INFO: Epoch 50: head: Default, loss=0.00010728, MAE_E_per_atom=    1.25 meV, MAE_F=   14.56 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:05:55.693 INFO: Epoch 51: head: Default, loss=0.00010650, MAE_E_per_atom=    1.16 meV, MAE_F=   14.49 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:06:18.394 INFO: Epoch 52: head: Default, loss=0.00010608, MAE_E_per_atom=    1.21 meV, MAE_F=   14.44 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:06:41.132 INFO: Epoch 53: head: Default, loss=0.00010428, MAE_E_per_atom=    1.20 meV, MAE_F=   14.25 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:07:03.884 INFO: Epoch 54: head: Default, loss=0.00010446, MAE_E_per_atom=    1.14 meV, MAE_F=   14.28 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:07:26.588 INFO: Epoch 55: head: Default, loss=0.00010370, MAE_E_per_atom=    1.12 meV, MAE_F=   14.19 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:07:49.323 INFO: Epoch 56: head: Default, loss=0.00010371, MAE_E_per_atom=    1.13 meV, MAE_F=   14.21 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:08:11.996 INFO: Epoch 57: head: Default, loss=0.00010220, MAE_E_per_atom=    1.12 meV, MAE_F=   14.05 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:08:34.753 INFO: Epoch 58: head: Default, loss=0.00010182, MAE_E_per_atom=    1.15 meV, MAE_F=   13.99 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:08:57.453 INFO: Epoch 59: head: Default, loss=0.00010204, MAE_E_per_atom=    1.15 meV, MAE_F=   14.00 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:09:20.148 INFO: Epoch 60: head: Default, loss=0.00010136, MAE_E_per_atom=    1.11 meV, MAE_F=   13.95 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:09:42.869 INFO: Epoch 61: head: Default, loss=0.00010128, MAE_E_per_atom=    1.16 meV, MAE_F=   13.93 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:10:05.626 INFO: Epoch 62: head: Default, loss=0.00010068, MAE_E_per_atom=    1.12 meV, MAE_F=   13.87 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:10:28.335 INFO: Epoch 63: head: Default, loss=0.00009900, MAE_E_per_atom=    1.14 meV, MAE_F=   13.70 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:10:51.025 INFO: Epoch 64: head: Default, loss=0.00009981, MAE_E_per_atom=    1.14 meV, MAE_F=   13.79 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:11:13.674 INFO: Epoch 65: head: Default, loss=0.00009916, MAE_E_per_atom=    1.14 meV, MAE_F=   13.71 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:11:36.290 INFO: Epoch 66: head: Default, loss=0.00009826, MAE_E_per_atom=    1.13 meV, MAE_F=   13.64 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:11:58.938 INFO: Epoch 67: head: Default, loss=0.00009882, MAE_E_per_atom=    1.11 meV, MAE_F=   13.69 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:12:21.577 INFO: Epoch 68: head: Default, loss=0.00009838, MAE_E_per_atom=    1.14 meV, MAE_F=   13.63 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:12:44.199 INFO: Epoch 69: head: Default, loss=0.00009698, MAE_E_per_atom=    1.06 meV, MAE_F=   13.50 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:13:06.826 INFO: Epoch 70: head: Default, loss=0.00009739, MAE_E_per_atom=    1.09 meV, MAE_F=   13.53 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:13:29.429 INFO: Epoch 71: head: Default, loss=0.00009659, MAE_E_per_atom=    1.12 meV, MAE_F=   13.43 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:13:52.112 INFO: Epoch 72: head: Default, loss=0.00009573, MAE_E_per_atom=    1.08 meV, MAE_F=   13.37 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:14:14.744 INFO: Epoch 73: head: Default, loss=0.00009580, MAE_E_per_atom=    1.09 meV, MAE_F=   13.38 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:14:37.338 INFO: Epoch 74: head: Default, loss=0.00009596, MAE_E_per_atom=    1.12 meV, MAE_F=   13.39 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:14:59.928 INFO: Epoch 75: head: Default, loss=0.00009467, MAE_E_per_atom=    1.09 meV, MAE_F=   13.25 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:15:22.580 INFO: Epoch 76: head: Default, loss=0.00009496, MAE_E_per_atom=    1.05 meV, MAE_F=   13.28 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:15:45.184 INFO: Epoch 77: head: Default, loss=0.00009409, MAE_E_per_atom=    1.08 meV, MAE_F=   13.19 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:16:07.852 INFO: Epoch 78: head: Default, loss=0.00009412, MAE_E_per_atom=    1.05 meV, MAE_F=   13.20 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:16:30.456 INFO: Epoch 79: head: Default, loss=0.00009301, MAE_E_per_atom=    1.02 meV, MAE_F=   13.10 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:16:53.156 INFO: Epoch 80: head: Default, loss=0.00009392, MAE_E_per_atom=    1.03 meV, MAE_F=   13.18 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:17:15.817 INFO: Epoch 81: head: Default, loss=0.00009316, MAE_E_per_atom=    1.04 meV, MAE_F=   13.10 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:17:38.461 INFO: Epoch 82: head: Default, loss=0.00009253, MAE_E_per_atom=    1.01 meV, MAE_F=   13.05 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:18:01.155 INFO: Epoch 83: head: Default, loss=0.00009231, MAE_E_per_atom=    1.02 meV, MAE_F=   13.01 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:18:23.849 INFO: Epoch 84: head: Default, loss=0.00009250, MAE_E_per_atom=    1.05 meV, MAE_F=   13.03 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:18:46.507 INFO: Epoch 85: head: Default, loss=0.00009114, MAE_E_per_atom=    1.02 meV, MAE_F=   12.88 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:19:09.186 INFO: Epoch 86: head: Default, loss=0.00009072, MAE_E_per_atom=    1.02 meV, MAE_F=   12.86 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:19:31.858 INFO: Epoch 87: head: Default, loss=0.00009108, MAE_E_per_atom=    1.01 meV, MAE_F=   12.88 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:19:54.473 INFO: Epoch 88: head: Default, loss=0.00009068, MAE_E_per_atom=    0.95 meV, MAE_F=   12.84 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:20:17.144 INFO: Epoch 89: head: Default, loss=0.00009080, MAE_E_per_atom=    0.96 meV, MAE_F=   12.85 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:20:39.746 INFO: Epoch 90: head: Default, loss=0.00008958, MAE_E_per_atom=    0.99 meV, MAE_F=   12.73 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:21:02.335 INFO: Epoch 91: head: Default, loss=0.00008963, MAE_E_per_atom=    0.97 meV, MAE_F=   12.74 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:21:24.850 INFO: Epoch 92: head: Default, loss=0.00008986, MAE_E_per_atom=    0.94 meV, MAE_F=   12.77 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:21:47.356 INFO: Epoch 93: head: Default, loss=0.00008960, MAE_E_per_atom=    1.00 meV, MAE_F=   12.73 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:22:09.868 INFO: Epoch 94: head: Default, loss=0.00008942, MAE_E_per_atom=    0.94 meV, MAE_F=   12.72 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:22:32.417 INFO: Epoch 95: head: Default, loss=0.00008916, MAE_E_per_atom=    0.97 meV, MAE_F=   12.70 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:22:54.954 INFO: Epoch 96: head: Default, loss=0.00008858, MAE_E_per_atom=    0.96 meV, MAE_F=   12.62 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:23:17.431 INFO: Epoch 97: head: Default, loss=0.00008770, MAE_E_per_atom=    1.02 meV, MAE_F=   12.53 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:23:39.867 INFO: Epoch 98: head: Default, loss=0.00008763, MAE_E_per_atom=    0.93 meV, MAE_F=   12.52 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:24:02.328 INFO: Epoch 99: head: Default, loss=0.00008746, MAE_E_per_atom=    0.99 meV, MAE_F=   12.51 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:24:24.818 INFO: Epoch 100: head: Default, loss=0.00008806, MAE_E_per_atom=    0.98 meV, MAE_F=   12.58 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:24:47.241 INFO: Epoch 101: head: Default, loss=0.00008733, MAE_E_per_atom=    1.00 meV, MAE_F=   12.50 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:25:09.733 INFO: Epoch 102: head: Default, loss=0.00008720, MAE_E_per_atom=    0.94 meV, MAE_F=   12.49 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:25:32.221 INFO: Epoch 103: head: Default, loss=0.00008711, MAE_E_per_atom=    0.97 meV, MAE_F=   12.47 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:25:54.674 INFO: Epoch 104: head: Default, loss=0.00008593, MAE_E_per_atom=    0.89 meV, MAE_F=   12.37 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:26:17.150 INFO: Epoch 105: head: Default, loss=0.00008636, MAE_E_per_atom=    0.90 meV, MAE_F=   12.40 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:26:39.552 INFO: Epoch 106: head: Default, loss=0.00008550, MAE_E_per_atom=    0.91 meV, MAE_F=   12.30 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:27:02.007 INFO: Epoch 107: head: Default, loss=0.00008564, MAE_E_per_atom=    0.94 meV, MAE_F=   12.32 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:27:24.440 INFO: Epoch 108: head: Default, loss=0.00008633, MAE_E_per_atom=    0.92 meV, MAE_F=   12.40 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:27:46.862 INFO: Epoch 109: head: Default, loss=0.00008609, MAE_E_per_atom=    0.91 meV, MAE_F=   12.38 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:28:09.289 INFO: Epoch 110: head: Default, loss=0.00008517, MAE_E_per_atom=    0.89 meV, MAE_F=   12.29 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:28:31.760 INFO: Epoch 111: head: Default, loss=0.00008462, MAE_E_per_atom=    0.90 meV, MAE_F=   12.20 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:28:54.232 INFO: Epoch 112: head: Default, loss=0.00008421, MAE_E_per_atom=    0.91 meV, MAE_F=   12.18 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:29:16.717 INFO: Epoch 113: head: Default, loss=0.00008450, MAE_E_per_atom=    0.88 meV, MAE_F=   12.20 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:29:39.131 INFO: Epoch 114: head: Default, loss=0.00008446, MAE_E_per_atom=    0.91 meV, MAE_F=   12.20 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:30:01.545 INFO: Epoch 115: head: Default, loss=0.00008425, MAE_E_per_atom=    0.93 meV, MAE_F=   12.17 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:30:23.964 INFO: Epoch 116: head: Default, loss=0.00008363, MAE_E_per_atom=    0.89 meV, MAE_F=   12.12 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:30:46.433 INFO: Epoch 117: head: Default, loss=0.00008353, MAE_E_per_atom=    0.90 meV, MAE_F=   12.10 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:31:08.886 INFO: Epoch 118: head: Default, loss=0.00008320, MAE_E_per_atom=    0.89 meV, MAE_F=   12.07 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:31:31.320 INFO: Epoch 119: head: Default, loss=0.00008313, MAE_E_per_atom=    0.89 meV, MAE_F=   12.07 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:31:53.745 INFO: Epoch 120: head: Default, loss=0.00008335, MAE_E_per_atom=    0.91 meV, MAE_F=   12.09 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:32:16.136 INFO: Epoch 121: head: Default, loss=0.00008303, MAE_E_per_atom=    0.93 meV, MAE_F=   12.05 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:32:38.591 INFO: Epoch 122: head: Default, loss=0.00008299, MAE_E_per_atom=    0.88 meV, MAE_F=   12.05 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:33:01.051 INFO: Epoch 123: head: Default, loss=0.00008234, MAE_E_per_atom=    0.91 meV, MAE_F=   11.97 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:33:23.515 INFO: Epoch 124: head: Default, loss=0.00008190, MAE_E_per_atom=    0.87 meV, MAE_F=   11.93 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:33:45.946 INFO: Epoch 125: head: Default, loss=0.00008247, MAE_E_per_atom=    0.89 meV, MAE_F=   11.99 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:34:08.323 INFO: Epoch 126: head: Default, loss=0.00008229, MAE_E_per_atom=    0.89 meV, MAE_F=   11.97 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:34:30.694 INFO: Epoch 127: head: Default, loss=0.00008175, MAE_E_per_atom=    0.88 meV, MAE_F=   11.91 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:34:53.114 INFO: Epoch 128: head: Default, loss=0.00008184, MAE_E_per_atom=    0.87 meV, MAE_F=   11.93 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:35:15.498 INFO: Epoch 129: head: Default, loss=0.00008192, MAE_E_per_atom=    0.87 meV, MAE_F=   11.94 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:35:37.879 INFO: Epoch 130: head: Default, loss=0.00008180, MAE_E_per_atom=    0.90 meV, MAE_F=   11.92 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:36:00.277 INFO: Epoch 131: head: Default, loss=0.00008123, MAE_E_per_atom=    0.88 meV, MAE_F=   11.85 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:36:22.696 INFO: Epoch 132: head: Default, loss=0.00008176, MAE_E_per_atom=    0.85 meV, MAE_F=   11.92 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:36:45.067 INFO: Epoch 133: head: Default, loss=0.00008039, MAE_E_per_atom=    0.86 meV, MAE_F=   11.78 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:37:07.511 INFO: Epoch 134: head: Default, loss=0.00008069, MAE_E_per_atom=    0.84 meV, MAE_F=   11.81 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:37:29.903 INFO: Epoch 135: head: Default, loss=0.00008127, MAE_E_per_atom=    0.87 meV, MAE_F=   11.87 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:37:52.294 INFO: Epoch 136: head: Default, loss=0.00008020, MAE_E_per_atom=    0.87 meV, MAE_F=   11.76 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:38:14.746 INFO: Epoch 137: head: Default, loss=0.00007984, MAE_E_per_atom=    0.85 meV, MAE_F=   11.71 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:38:37.195 INFO: Epoch 138: head: Default, loss=0.00008013, MAE_E_per_atom=    0.84 meV, MAE_F=   11.75 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:38:59.596 INFO: Epoch 139: head: Default, loss=0.00008010, MAE_E_per_atom=    0.86 meV, MAE_F=   11.74 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:39:21.990 INFO: Epoch 140: head: Default, loss=0.00007991, MAE_E_per_atom=    0.85 meV, MAE_F=   11.73 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:39:44.381 INFO: Epoch 141: head: Default, loss=0.00007939, MAE_E_per_atom=    0.84 meV, MAE_F=   11.67 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:40:06.840 INFO: Epoch 142: head: Default, loss=0.00007918, MAE_E_per_atom=    0.85 meV, MAE_F=   11.65 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:40:29.239 INFO: Epoch 143: head: Default, loss=0.00007935, MAE_E_per_atom=    0.84 meV, MAE_F=   11.66 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:40:51.617 INFO: Epoch 144: head: Default, loss=0.00008014, MAE_E_per_atom=    0.84 meV, MAE_F=   11.75 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:41:14.027 INFO: Epoch 145: head: Default, loss=0.00007897, MAE_E_per_atom=    0.86 meV, MAE_F=   11.63 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:41:36.457 INFO: Epoch 146: head: Default, loss=0.00007866, MAE_E_per_atom=    0.90 meV, MAE_F=   11.59 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:41:58.882 INFO: Epoch 147: head: Default, loss=0.00007835, MAE_E_per_atom=    0.87 meV, MAE_F=   11.55 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:42:21.384 INFO: Epoch 148: head: Default, loss=0.00007827, MAE_E_per_atom=    0.82 meV, MAE_F=   11.55 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:42:43.857 INFO: Epoch 149: head: Default, loss=0.00007944, MAE_E_per_atom=    0.80 meV, MAE_F=   11.66 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:43:06.243 INFO: Epoch 150: head: Default, loss=0.00007864, MAE_E_per_atom=    0.81 meV, MAE_F=   11.60 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:43:28.621 INFO: Epoch 151: head: Default, loss=0.00007871, MAE_E_per_atom=    0.89 meV, MAE_F=   11.57 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:43:51.042 INFO: Epoch 152: head: Default, loss=0.00007790, MAE_E_per_atom=    0.82 meV, MAE_F=   11.52 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:44:13.510 INFO: Epoch 153: head: Default, loss=0.00007750, MAE_E_per_atom=    0.82 meV, MAE_F=   11.47 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:44:35.984 INFO: Epoch 154: head: Default, loss=0.00007773, MAE_E_per_atom=    0.82 meV, MAE_F=   11.49 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:44:58.400 INFO: Epoch 155: head: Default, loss=0.00007786, MAE_E_per_atom=    0.85 meV, MAE_F=   11.50 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:45:20.784 INFO: Epoch 156: head: Default, loss=0.00007799, MAE_E_per_atom=    0.82 meV, MAE_F=   11.52 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:45:43.186 INFO: Epoch 157: head: Default, loss=0.00007779, MAE_E_per_atom=    0.86 meV, MAE_F=   11.50 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:46:05.581 INFO: Epoch 158: head: Default, loss=0.00007725, MAE_E_per_atom=    0.81 meV, MAE_F=   11.44 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:46:28.075 INFO: Epoch 159: head: Default, loss=0.00007666, MAE_E_per_atom=    0.83 meV, MAE_F=   11.38 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:46:50.497 INFO: Epoch 160: head: Default, loss=0.00007677, MAE_E_per_atom=    0.78 meV, MAE_F=   11.41 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:47:12.931 INFO: Epoch 161: head: Default, loss=0.00007686, MAE_E_per_atom=    0.84 meV, MAE_F=   11.40 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:47:35.362 INFO: Epoch 162: head: Default, loss=0.00007620, MAE_E_per_atom=    0.83 meV, MAE_F=   11.34 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:47:57.857 INFO: Epoch 163: head: Default, loss=0.00007626, MAE_E_per_atom=    0.79 meV, MAE_F=   11.34 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:48:20.313 INFO: Epoch 164: head: Default, loss=0.00007639, MAE_E_per_atom=    0.80 meV, MAE_F=   11.35 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:48:42.762 INFO: Epoch 165: head: Default, loss=0.00007624, MAE_E_per_atom=    0.79 meV, MAE_F=   11.35 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:49:05.191 INFO: Epoch 166: head: Default, loss=0.00007607, MAE_E_per_atom=    0.78 meV, MAE_F=   11.32 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:49:27.647 INFO: Epoch 167: head: Default, loss=0.00007591, MAE_E_per_atom=    0.83 meV, MAE_F=   11.29 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:49:50.109 INFO: Epoch 168: head: Default, loss=0.00007574, MAE_E_per_atom=    0.82 meV, MAE_F=   11.28 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:50:12.557 INFO: Epoch 169: head: Default, loss=0.00007582, MAE_E_per_atom=    0.79 meV, MAE_F=   11.30 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:50:34.969 INFO: Epoch 170: head: Default, loss=0.00007545, MAE_E_per_atom=    0.80 meV, MAE_F=   11.26 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:50:57.450 INFO: Epoch 171: head: Default, loss=0.00007595, MAE_E_per_atom=    0.81 meV, MAE_F=   11.30 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:51:19.888 INFO: Epoch 172: head: Default, loss=0.00007578, MAE_E_per_atom=    0.77 meV, MAE_F=   11.29 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:51:42.331 INFO: Epoch 173: head: Default, loss=0.00007542, MAE_E_per_atom=    0.82 meV, MAE_F=   11.24 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:52:04.830 INFO: Epoch 174: head: Default, loss=0.00007570, MAE_E_per_atom=    0.80 meV, MAE_F=   11.27 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:52:27.287 INFO: Epoch 175: head: Default, loss=0.00007560, MAE_E_per_atom=    0.80 meV, MAE_F=   11.27 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:52:49.738 INFO: Epoch 176: head: Default, loss=0.00007527, MAE_E_per_atom=    0.80 meV, MAE_F=   11.23 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:53:12.253 INFO: Epoch 177: head: Default, loss=0.00007496, MAE_E_per_atom=    0.78 meV, MAE_F=   11.20 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:53:34.737 INFO: Epoch 178: head: Default, loss=0.00007463, MAE_E_per_atom=    0.78 meV, MAE_F=   11.16 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:53:57.239 INFO: Epoch 179: head: Default, loss=0.00007500, MAE_E_per_atom=    0.77 meV, MAE_F=   11.20 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:54:19.658 INFO: Epoch 180: head: Default, loss=0.00007531, MAE_E_per_atom=    0.80 meV, MAE_F=   11.24 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:54:42.084 INFO: Epoch 181: head: Default, loss=0.00007495, MAE_E_per_atom=    0.83 meV, MAE_F=   11.18 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:55:04.532 INFO: Epoch 182: head: Default, loss=0.00007420, MAE_E_per_atom=    0.78 meV, MAE_F=   11.13 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:55:27.024 INFO: Epoch 183: head: Default, loss=0.00007448, MAE_E_per_atom=    0.80 meV, MAE_F=   11.14 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:55:49.464 INFO: Epoch 184: head: Default, loss=0.00007442, MAE_E_per_atom=    0.85 meV, MAE_F=   11.13 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:56:11.899 INFO: Epoch 185: head: Default, loss=0.00007402, MAE_E_per_atom=    0.80 meV, MAE_F=   11.09 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:56:34.393 INFO: Epoch 186: head: Default, loss=0.00007380, MAE_E_per_atom=    0.81 meV, MAE_F=   11.07 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:56:56.888 INFO: Epoch 187: head: Default, loss=0.00007420, MAE_E_per_atom=    0.80 meV, MAE_F=   11.12 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:57:19.352 INFO: Epoch 188: head: Default, loss=0.00007410, MAE_E_per_atom=    0.75 meV, MAE_F=   11.12 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:57:41.785 INFO: Epoch 189: head: Default, loss=0.00007385, MAE_E_per_atom=    0.75 meV, MAE_F=   11.08 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:58:04.204 INFO: Epoch 190: head: Default, loss=0.00007384, MAE_E_per_atom=    0.76 meV, MAE_F=   11.08 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:58:26.639 INFO: Epoch 191: head: Default, loss=0.00007334, MAE_E_per_atom=    0.81 meV, MAE_F=   11.02 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:58:49.133 INFO: Epoch 192: head: Default, loss=0.00007355, MAE_E_per_atom=    0.76 meV, MAE_F=   11.04 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:59:11.579 INFO: Epoch 193: head: Default, loss=0.00007299, MAE_E_per_atom=    0.77 meV, MAE_F=   10.99 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:59:34.043 INFO: Epoch 194: head: Default, loss=0.00007279, MAE_E_per_atom=    0.80 meV, MAE_F=   10.95 meV / A, MAE_stress=None meV / A^3
+2026-08-27 20:59:56.520 INFO: Epoch 195: head: Default, loss=0.00007281, MAE_E_per_atom=    0.77 meV, MAE_F=   10.97 meV / A, MAE_stress=None meV / A^3
+2026-08-27 21:00:18.967 INFO: Epoch 196: head: Default, loss=0.00007296, MAE_E_per_atom=    0.76 meV, MAE_F=   10.98 meV / A, MAE_stress=None meV / A^3
+2026-08-27 21:00:41.406 INFO: Epoch 197: head: Default, loss=0.00007288, MAE_E_per_atom=    0.77 meV, MAE_F=   10.97 meV / A, MAE_stress=None meV / A^3
+2026-08-27 21:01:03.863 INFO: Epoch 198: head: Default, loss=0.00007289, MAE_E_per_atom=    0.77 meV, MAE_F=   10.96 meV / A, MAE_stress=None meV / A^3
+2026-08-27 21:01:26.281 INFO: Epoch 199: head: Default, loss=0.00007246, MAE_E_per_atom=    0.78 meV, MAE_F=   10.94 meV / A, MAE_stress=None meV / A^3
+2026-08-27 21:01:26.316 INFO: Training complete
+2026-08-27 21:01:26.316 INFO: 
+2026-08-27 21:01:26.316 INFO: ===========RESULTS===========
+2026-08-27 21:01:26.872 INFO: Loading checkpoint: ./checkpoints/SN2X_1778_rpr02_lora_run-1_epoch-199.pt
+2026-08-27 21:01:26.906 INFO: Loaded Stage one model from epoch 199 for evaluation
+2026-08-27 21:01:26.906 INFO: Saving model to checkpoints/SN2X_1778_rpr02_lora_run-1.model
+2026-08-27 21:01:27.023 INFO: Merging LoRA weights into base model
+2026-08-27 21:01:27.119 INFO: Compiling model, saving metadata to SN2X_1778_rpr02_lora_compiled.model
+2026-08-27 21:01:27.744 INFO: Computing metrics for training, validation, and test sets
+2026-08-27 21:01:27.745 INFO: Skipping evaluation for heads: ['pt_head']
+2026-08-27 21:01:27.745 INFO: Evaluating train_Default ...
+2026-08-27 21:01:39.976 INFO: Evaluating valid_Default ...
+2026-08-27 21:01:41.168 INFO: Error-table on TRAIN and VALID:
++---------------+--------------------+-----------------+------------------+--------------------------------------+
+|  config_type  | MAE E / meV / atom | MAE F / meV / A | relative F MAE % | MAE Stress (Virials) / meV / A (A^3) |
++---------------+--------------------+-----------------+------------------+--------------------------------------+
+| train_Default |           0.8      |         11.7    |         1.77     |                 None                 |
+| valid_Default |           0.8      |         10.9    |        47.21     |                 None                 |
++---------------+--------------------+-----------------+------------------+--------------------------------------+
+2026-08-27 21:01:41.168 INFO: Evaluating Default_Default_Default ...
+2026-08-27 21:01:42.271 INFO: Error-table on TEST:
++-------------------------+--------------------+-----------------+------------------+--------------------------------------+
+|       config_type       | MAE E / meV / atom | MAE F / meV / A | relative F MAE % | MAE Stress (Virials) / meV / A (A^3) |
++-------------------------+--------------------+-----------------+------------------+--------------------------------------+
+| Default_Default_Default |           0.9      |         11.7    |        50.63     |                 None                 |
++-------------------------+--------------------+-----------------+------------------+--------------------------------------+
+2026-08-27 21:02:00.363 INFO: Done
+Training finished
+                                  
+================================= 
+Global information about the job: 
+================================= 
+  
+Job owner: vueszter(57319)
+Job name:  sn2x_1778_rpr02_s1_lora
+Node list: vipa1298
+Job start: Thu Aug 27 19:44:06 CEST 2026
+Job end:   Thu Aug 27 21:02:04 CEST 2026
+Work dir:  /u/vueszter/work/finetuning/revision/sn2-extended/sn2_1778_rp_rattled_0.02/seed1/lora/./
+Command:   /viper/u2/vueszter/work/finetuning/revision/sn2-extended/sn2_1778_rp_rattled_0.02/seed1/lora/train.sh
+  
+  
+  
+==========================================================================================
+Information on jobsteps (Note: MaxRSS/AveRSS is the maximum/average over all 
+tasks of the per-task memory high-water marks; cf. "man sacct"): 
+==========================================================================================
+  
+JobID            JobName NNodes NTasks  NCPUS       MaxRSS       AveRSS    Elapsed ExitCode
+------------- ---------- ------ ------ ------ ------------ ------------ ---------- --------
+11127675      sn2x_1778_      1            48                             01:17:58      0:0
+11127675.0        python      1      1     48     2686.13M     2686.13M   01:17:51      0:0
+  
+Maximum memory per node: 2.816610 GB (defined as MaxRSS*Ntasks/NNodes)
+CPU utilization: 4.2 %
+  

sn2-extended/training_runs/sn2_1778_rp_rattled_0.02/seed1/lora/train.sh

@@ -0,0 +1,50 @@
+#!/bin/bash -l
+#SBATCH -J sn2x_1778_rpr02_s1_lora
+#SBATCH -o ./slurm-%j.out
+#SBATCH -e ./slurm-%j.err
+#SBATCH -D ./
+#SBATCH --partition=gpu
+#SBATCH --gres=gpu:1
+#SBATCH --ntasks-per-node=1
+#SBATCH --time=24:00:00
+
+set -euo pipefail
+module purge
+module load python-waterboa/2025.06
+eval "$(conda shell.bash hook)"
+conda activate mace
+
+for required in "/u/vueszter/work/finetuning/MACE_finetuning_supplementary/sn2-extended/data/sn2_1778_rp_rattled_0.02/train.xyz" "/u/vueszter/work/finetuning/MACE_finetuning_supplementary/sn2-extended/data/sn2_1778_rp_rattled_0.02/valid.xyz" "/u/vueszter/work/finetuning/MACE_finetuning_supplementary/sn2-extended/data/sn2_1778_rp_rattled_0.02/test.xyz"; do
+    [[ -s "$required" ]] || { echo "Missing prepared dataset: $required" >&2; exit 2; }
+done
+
+# E0s are intentionally read from the isolated-atom configurations in train.xyz.
+srun python /u/vueszter/work/mace/mace/cli/run_train.py \
+    --name="SN2X_1778_rpr02_lora" \
+    --foundation_model="medium-omat-0" \
+    --default_dtype='float64' \
+    --loss="universal" \
+    --train_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/sn2-extended/data/sn2_1778_rp_rattled_0.02/train.xyz" \
+    --valid_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/sn2-extended/data/sn2_1778_rp_rattled_0.02/valid.xyz" \
+    --test_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/sn2-extended/data/sn2_1778_rp_rattled_0.02/test.xyz" \
+    --scaling="rms_forces_scaling" \
+    --error_table="PerAtomMAE" \
+    --batch_size=8 \
+    --max_num_epochs=200 \
+    --forces_weight=10 \
+    --energy_weight=10 \
+    --weight_decay=0.0 \
+    --ema \
+    --ema_decay=0.99 \
+    --lr=0.01 \
+    --amsgrad \
+    --clip_grad=10.0 \
+    --restart_latest \
+    --save_cpu \
+    --device=cuda \
+    --energy_key="mp2_energy" \
+    --forces_key="mp2_forces" \
+    --seed=1 \
+    --lora=True
+
+echo "Training finished"

sn2-extended/training_runs/sn2_1778_rp_rattled_0.02/seed1/lora_16/slurm-11230679.out

@@ -0,0 +1,323 @@
+cuequivariance or cuequivariance_torch is not available. Cuequivariance acceleration will be disabled.
+2026-08-30 15:32:33.666 INFO: ===========VERIFYING SETTINGS===========
+2026-08-30 15:32:33.666 INFO: MACE version: 0.3.16
+2026-08-30 15:32:50.477 INFO: CUDA version: None, CUDA device: 0
+2026-08-30 15:32:50.586 INFO: Using foundation model mace medium-omat-0 as initial checkpoint.
+Using model under Academic Software License (ASL) license, see https://github.com/gabor1/ASL 
+ To use this model you accept the terms of the license.
+Using Materials Project MACE for MACECalculator with /u/vueszter/.cache/mace/maceomat0mediummodel
+Using float64 for MACECalculator, which is slower but more accurate. Recommended for geometry optimization.
+2026-08-30 15:32:51.182 INFO: CUDA version: None, CUDA device: 0
+2026-08-30 15:32:51.184 INFO: Using head default out of  ['default']
+2026-08-30 15:32:51.184 WARNING: Using multiheads finetuning with a foundation model that is not a Materials Project model, need to provied a path to a pretraining file with --pt_train_file.
+2026-08-30 15:32:51.185 INFO: ===========LOADING INPUT DATA===========
+2026-08-30 15:32:51.185 INFO: Using heads: ['Default']
+2026-08-30 15:32:51.185 INFO: Using the key specifications to parse data:
+2026-08-30 15:32:51.185 INFO: Default: KeySpecification(info_keys={'energy': 'mp2_energy', 'stress': 'REF_stress', 'virials': 'REF_virials', 'dipole': 'dipole', 'head': 'head', 'elec_temp': 'elec_temp', 'total_charge': 'total_charge', 'polarizability': 'polarizability', 'total_spin': 'total_spin'}, arrays_keys={'forces': 'mp2_forces', 'charges': 'REF_charges'})
+2026-08-30 15:32:51.185 INFO: =============    Processing head Default     ===========
+2026-08-30 15:32:51.597 INFO: Using isolated atom energies from training file
+2026-08-30 15:32:51.630 INFO: Training set 1/1 [energy: 2844, stress: 0, virials: 0, dipole components: 0, head: 2844, elec_temp: 0, total_charge: 0, polarizability: 0, total_spin: 0, forces: 2844, charges: 0]
+2026-08-30 15:32:51.631 INFO: Total Training set [energy: 2844, stress: 0, virials: 0, dipole components: 0, head: 2844, elec_temp: 0, total_charge: 0, polarizability: 0, total_spin: 0, forces: 2844, charges: 0]
+2026-08-30 15:32:51.712 INFO: Validation set 1/1 [energy: 356, stress: 0, virials: 0, dipole components: 0, head: 356, elec_temp: 0, total_charge: 0, polarizability: 0, total_spin: 0, forces: 356, charges: 0]
+2026-08-30 15:32:51.712 INFO: Total Validation set [energy: 356, stress: 0, virials: 0, dipole components: 0, head: 356, elec_temp: 0, total_charge: 0, polarizability: 0, total_spin: 0, forces: 356, charges: 0]
+2026-08-30 15:32:51.793 INFO: Test set 1/1 [energy: 356, stress: 0, virials: 0, dipole components: 0, head: 356, elec_temp: 0, total_charge: 0, polarizability: 0, total_spin: 0, forces: 356, charges: 0]
+2026-08-30 15:32:51.793 INFO: Total Test set [energy: 356, stress: 0, virials: 0, dipole components: 0, head: 356, elec_temp: 0, total_charge: 0, polarizability: 0, total_spin: 0, forces: 356, charges: 0]
+2026-08-30 15:32:51.793 INFO: Total number of configurations: train=2844, valid=356, tests=[Default_Default: 356],
+2026-08-30 15:32:51.799 INFO: Atomic Numbers used: [np.int64(1), np.int64(6), np.int64(7), np.int64(8), np.int64(9), np.int64(17), np.int64(35)]
+2026-08-30 15:32:51.799 INFO: Atomic Energies used (z: eV) for head Default: {1: -13.600517821508213, 6: -1027.0944977126558, 7: -1482.3418207392756, 8: -2038.6266391088182, 9: -2710.614457364674, 17: -12509.081471993437, 35: -70007.06718971694}
+2026-08-30 15:32:51.799 INFO: Processing datasets for head 'Default'
+2026-08-30 15:32:53.214 INFO: Combining 1 list datasets for head 'Default'
+2026-08-30 15:32:53.345 INFO: Combining 1 list datasets for head 'Default_valid'
+2026-08-30 15:32:53.345 INFO: Combined validation datasets for Default
+2026-08-30 15:32:53.346 INFO: Head 'Default' training dataset size: 2844
+2026-08-30 15:32:53.346 INFO: Computing average number of neighbors
+2026-08-30 15:32:54.055 INFO: Average number of neighbors: 14.084563981831586
+2026-08-30 15:32:54.056 INFO: During training the following quantities will be reported: energy, forces, stress
+2026-08-30 15:32:54.056 INFO: ===========MODEL DETAILS===========
+2026-08-30 15:32:54.802 INFO: Loading FOUNDATION model
+2026-08-30 15:32:54.803 INFO: Using filtered elements: [np.int64(1), np.int64(6), np.int64(7), np.int64(8), np.int64(9), np.int64(17), np.int64(35)]
+2026-08-30 15:32:54.804 INFO: Model configuration extracted from foundation model
+2026-08-30 15:32:54.804 INFO: Using universal loss function for fine-tuning
+2026-08-30 15:32:54.804 INFO: Message passing with hidden irreps 128x0e+128x1o)
+2026-08-30 15:32:54.804 INFO: 2 layers, each with correlation order: 3 (body order: 4) and spherical harmonics up to: l=3
+2026-08-30 15:32:54.804 INFO: Radial cutoff: 6.0 A (total receptive field for each atom: 12.0 A)
+2026-08-30 15:32:54.804 INFO: Distance transform for radial basis functions: Agnesi
+2026-08-30 15:32:55.764 INFO: Injecting LoRA layers with rank=16 and alpha=1.0
+2026-08-30 15:32:55.764 INFO: Original model has 1138734 trainable parameters.
+2026-08-30 15:32:56.100 INFO: Model with LoRA has 1256798 trainable parameters.
+2026-08-30 15:32:56.100 INFO: ===========OPTIMIZER INFORMATION===========
+2026-08-30 15:32:56.100 INFO: Using ADAM as parameter optimizer
+2026-08-30 15:32:56.100 INFO: Batch size: 8
+2026-08-30 15:32:56.100 INFO: Using Exponential Moving Average with decay: 0.99
+2026-08-30 15:32:56.100 INFO: Number of gradient updates: 71100
+2026-08-30 15:32:56.100 INFO: Learning rate: 0.01, weight decay: 0.0
+2026-08-30 15:32:56.100 INFO: UniversalLoss(energy_weight=10.000, forces_weight=10.000, stress_weight=1.000)
+2026-08-30 15:32:56.101 INFO: === Layer's learning rates ===
+2026-08-30 15:32:56.101 INFO: Param group 0: lr = 0.01
+2026-08-30 15:32:56.101 INFO: Param group 1: lr = 0.01
+2026-08-30 15:32:56.101 INFO: Param group 2: lr = 0.01
+2026-08-30 15:32:56.101 INFO: Param group 3: lr = 0.01
+2026-08-30 15:32:56.101 INFO: Param group 4: lr = 0.01
+2026-08-30 15:32:56.101 WARNING: Cannot find checkpoint with tag 'SN2X_1778_rpr02_lora16_run-1' in './checkpoints'
+2026-08-30 15:32:56.102 INFO: Using gradient clipping with tolerance=10.000
+2026-08-30 15:32:56.102 INFO: 
+2026-08-30 15:32:56.102 INFO: ===========TRAINING===========
+2026-08-30 15:32:56.102 INFO: Started training, reporting errors on validation set
+2026-08-30 15:32:56.102 INFO: Loss metrics on validation set
+2026-08-30 15:33:11.156 INFO: Initial: head: Default, loss=0.00456819, MAE_E_per_atom=  223.56 meV, MAE_F=  237.90 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:33:51.597 INFO: Epoch 0: head: Default, loss=0.00061988, MAE_E_per_atom=   13.01 meV, MAE_F=   57.09 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:34:15.002 INFO: Epoch 1: head: Default, loss=0.00043301, MAE_E_per_atom=    6.98 meV, MAE_F=   43.97 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:34:38.305 INFO: Epoch 2: head: Default, loss=0.00034670, MAE_E_per_atom=    5.15 meV, MAE_F=   36.86 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:35:01.565 INFO: Epoch 3: head: Default, loss=0.00029663, MAE_E_per_atom=    4.15 meV, MAE_F=   32.51 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:35:24.866 INFO: Epoch 4: head: Default, loss=0.00026495, MAE_E_per_atom=    3.57 meV, MAE_F=   29.64 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:35:48.118 INFO: Epoch 5: head: Default, loss=0.00023898, MAE_E_per_atom=    3.02 meV, MAE_F=   27.39 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:36:11.441 INFO: Epoch 6: head: Default, loss=0.00021917, MAE_E_per_atom=    2.78 meV, MAE_F=   25.51 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:36:36.033 INFO: Epoch 7: head: Default, loss=0.00020313, MAE_E_per_atom=    2.48 meV, MAE_F=   24.01 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:37:01.111 INFO: Epoch 8: head: Default, loss=0.00019243, MAE_E_per_atom=    2.40 meV, MAE_F=   22.97 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:37:26.102 INFO: Epoch 9: head: Default, loss=0.00018227, MAE_E_per_atom=    2.17 meV, MAE_F=   22.04 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:37:50.456 INFO: Epoch 10: head: Default, loss=0.00017513, MAE_E_per_atom=    2.21 meV, MAE_F=   21.27 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:38:13.733 INFO: Epoch 11: head: Default, loss=0.00016703, MAE_E_per_atom=    2.07 meV, MAE_F=   20.50 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:38:36.991 INFO: Epoch 12: head: Default, loss=0.00016075, MAE_E_per_atom=    1.94 meV, MAE_F=   19.91 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:39:00.232 INFO: Epoch 13: head: Default, loss=0.00015510, MAE_E_per_atom=    1.83 meV, MAE_F=   19.37 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:39:23.473 INFO: Epoch 14: head: Default, loss=0.00015052, MAE_E_per_atom=    1.80 meV, MAE_F=   18.92 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:39:46.695 INFO: Epoch 15: head: Default, loss=0.00014591, MAE_E_per_atom=    1.75 meV, MAE_F=   18.43 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:40:09.949 INFO: Epoch 16: head: Default, loss=0.00014156, MAE_E_per_atom=    1.71 meV, MAE_F=   18.01 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:40:33.227 INFO: Epoch 17: head: Default, loss=0.00013746, MAE_E_per_atom=    1.71 meV, MAE_F=   17.57 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:40:56.485 INFO: Epoch 18: head: Default, loss=0.00013386, MAE_E_per_atom=    1.56 meV, MAE_F=   17.25 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:41:19.803 INFO: Epoch 19: head: Default, loss=0.00013033, MAE_E_per_atom=    1.54 meV, MAE_F=   16.90 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:41:43.071 INFO: Epoch 20: head: Default, loss=0.00012808, MAE_E_per_atom=    1.48 meV, MAE_F=   16.69 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:42:06.336 INFO: Epoch 21: head: Default, loss=0.00012566, MAE_E_per_atom=    1.51 meV, MAE_F=   16.42 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:42:29.611 INFO: Epoch 22: head: Default, loss=0.00012279, MAE_E_per_atom=    1.44 meV, MAE_F=   16.15 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:42:52.844 INFO: Epoch 23: head: Default, loss=0.00012092, MAE_E_per_atom=    1.52 meV, MAE_F=   15.94 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:43:16.129 INFO: Epoch 24: head: Default, loss=0.00011838, MAE_E_per_atom=    1.41 meV, MAE_F=   15.67 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:43:39.392 INFO: Epoch 25: head: Default, loss=0.00011629, MAE_E_per_atom=    1.44 meV, MAE_F=   15.46 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:44:02.619 INFO: Epoch 26: head: Default, loss=0.00011370, MAE_E_per_atom=    1.35 meV, MAE_F=   15.21 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:44:25.896 INFO: Epoch 27: head: Default, loss=0.00011219, MAE_E_per_atom=    1.37 meV, MAE_F=   15.05 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:44:49.119 INFO: Epoch 28: head: Default, loss=0.00010963, MAE_E_per_atom=    1.33 meV, MAE_F=   14.79 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:45:12.388 INFO: Epoch 29: head: Default, loss=0.00010785, MAE_E_per_atom=    1.27 meV, MAE_F=   14.64 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:45:35.611 INFO: Epoch 30: head: Default, loss=0.00010672, MAE_E_per_atom=    1.26 meV, MAE_F=   14.50 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:45:58.855 INFO: Epoch 31: head: Default, loss=0.00010554, MAE_E_per_atom=    1.21 meV, MAE_F=   14.38 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:46:22.194 INFO: Epoch 32: head: Default, loss=0.00010334, MAE_E_per_atom=    1.19 meV, MAE_F=   14.16 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:46:45.428 INFO: Epoch 33: head: Default, loss=0.00010261, MAE_E_per_atom=    1.21 meV, MAE_F=   14.06 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:47:08.608 INFO: Epoch 34: head: Default, loss=0.00010015, MAE_E_per_atom=    1.19 meV, MAE_F=   13.82 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:47:31.753 INFO: Epoch 35: head: Default, loss=0.00009892, MAE_E_per_atom=    1.17 meV, MAE_F=   13.70 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:47:54.930 INFO: Epoch 36: head: Default, loss=0.00009801, MAE_E_per_atom=    1.20 meV, MAE_F=   13.59 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:48:18.104 INFO: Epoch 37: head: Default, loss=0.00009658, MAE_E_per_atom=    1.16 meV, MAE_F=   13.45 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:48:41.250 INFO: Epoch 38: head: Default, loss=0.00009565, MAE_E_per_atom=    1.10 meV, MAE_F=   13.36 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:49:04.437 INFO: Epoch 39: head: Default, loss=0.00009420, MAE_E_per_atom=    1.13 meV, MAE_F=   13.18 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:49:27.592 INFO: Epoch 40: head: Default, loss=0.00009265, MAE_E_per_atom=    1.11 meV, MAE_F=   13.03 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:49:50.742 INFO: Epoch 41: head: Default, loss=0.00009202, MAE_E_per_atom=    1.16 meV, MAE_F=   12.95 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:50:13.991 INFO: Epoch 42: head: Default, loss=0.00009167, MAE_E_per_atom=    1.12 meV, MAE_F=   12.92 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:50:37.143 INFO: Epoch 43: head: Default, loss=0.00009014, MAE_E_per_atom=    1.08 meV, MAE_F=   12.76 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:51:00.300 INFO: Epoch 44: head: Default, loss=0.00009001, MAE_E_per_atom=    1.06 meV, MAE_F=   12.76 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:51:23.563 INFO: Epoch 45: head: Default, loss=0.00008850, MAE_E_per_atom=    1.06 meV, MAE_F=   12.58 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:51:46.684 INFO: Epoch 46: head: Default, loss=0.00008833, MAE_E_per_atom=    1.02 meV, MAE_F=   12.58 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:52:09.804 INFO: Epoch 47: head: Default, loss=0.00008670, MAE_E_per_atom=    1.05 meV, MAE_F=   12.41 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:52:32.971 INFO: Epoch 48: head: Default, loss=0.00008655, MAE_E_per_atom=    1.03 meV, MAE_F=   12.39 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:52:56.137 INFO: Epoch 49: head: Default, loss=0.00008572, MAE_E_per_atom=    1.04 meV, MAE_F=   12.30 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:53:19.290 INFO: Epoch 50: head: Default, loss=0.00008417, MAE_E_per_atom=    1.03 meV, MAE_F=   12.15 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:53:44.725 INFO: Epoch 51: head: Default, loss=0.00008351, MAE_E_per_atom=    1.01 meV, MAE_F=   12.08 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:54:10.113 INFO: Epoch 52: head: Default, loss=0.00008300, MAE_E_per_atom=    0.97 meV, MAE_F=   12.02 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:54:33.320 INFO: Epoch 53: head: Default, loss=0.00008268, MAE_E_per_atom=    1.06 meV, MAE_F=   11.96 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:54:56.464 INFO: Epoch 54: head: Default, loss=0.00008257, MAE_E_per_atom=    0.98 meV, MAE_F=   11.97 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:55:19.622 INFO: Epoch 55: head: Default, loss=0.00008125, MAE_E_per_atom=    0.93 meV, MAE_F=   11.83 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:55:42.780 INFO: Epoch 56: head: Default, loss=0.00008097, MAE_E_per_atom=    0.93 meV, MAE_F=   11.81 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:56:05.995 INFO: Epoch 57: head: Default, loss=0.00008039, MAE_E_per_atom=    0.93 meV, MAE_F=   11.75 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:56:29.221 INFO: Epoch 58: head: Default, loss=0.00007925, MAE_E_per_atom=    0.97 meV, MAE_F=   11.61 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:56:52.396 INFO: Epoch 59: head: Default, loss=0.00007966, MAE_E_per_atom=    0.95 meV, MAE_F=   11.65 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:57:15.592 INFO: Epoch 60: head: Default, loss=0.00007857, MAE_E_per_atom=    0.92 meV, MAE_F=   11.54 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:57:38.752 INFO: Epoch 61: head: Default, loss=0.00007736, MAE_E_per_atom=    0.96 meV, MAE_F=   11.41 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:58:01.915 INFO: Epoch 62: head: Default, loss=0.00007790, MAE_E_per_atom=    0.92 meV, MAE_F=   11.47 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:58:25.140 INFO: Epoch 63: head: Default, loss=0.00007685, MAE_E_per_atom=    0.93 meV, MAE_F=   11.36 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:58:48.322 INFO: Epoch 64: head: Default, loss=0.00007657, MAE_E_per_atom=    0.93 meV, MAE_F=   11.32 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:59:11.498 INFO: Epoch 65: head: Default, loss=0.00007671, MAE_E_per_atom=    0.95 meV, MAE_F=   11.34 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:59:34.632 INFO: Epoch 66: head: Default, loss=0.00007607, MAE_E_per_atom=    0.92 meV, MAE_F=   11.29 meV / A, MAE_stress=None meV / A^3
+2026-08-30 15:59:57.792 INFO: Epoch 67: head: Default, loss=0.00007580, MAE_E_per_atom=    0.92 meV, MAE_F=   11.24 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:00:20.977 INFO: Epoch 68: head: Default, loss=0.00007505, MAE_E_per_atom=    0.93 meV, MAE_F=   11.15 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:00:44.180 INFO: Epoch 69: head: Default, loss=0.00007470, MAE_E_per_atom=    0.89 meV, MAE_F=   11.12 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:01:07.380 INFO: Epoch 70: head: Default, loss=0.00007404, MAE_E_per_atom=    0.91 meV, MAE_F=   11.06 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:01:30.525 INFO: Epoch 71: head: Default, loss=0.00007341, MAE_E_per_atom=    0.90 meV, MAE_F=   10.98 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:01:53.673 INFO: Epoch 72: head: Default, loss=0.00007285, MAE_E_per_atom=    0.87 meV, MAE_F=   10.93 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:02:16.797 INFO: Epoch 73: head: Default, loss=0.00007269, MAE_E_per_atom=    0.85 meV, MAE_F=   10.90 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:02:39.927 INFO: Epoch 74: head: Default, loss=0.00007314, MAE_E_per_atom=    0.86 meV, MAE_F=   10.97 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:03:03.041 INFO: Epoch 75: head: Default, loss=0.00007113, MAE_E_per_atom=    0.87 meV, MAE_F=   10.74 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:03:26.213 INFO: Epoch 76: head: Default, loss=0.00007153, MAE_E_per_atom=    0.84 meV, MAE_F=   10.78 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:03:49.297 INFO: Epoch 77: head: Default, loss=0.00007081, MAE_E_per_atom=    0.88 meV, MAE_F=   10.70 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:04:12.416 INFO: Epoch 78: head: Default, loss=0.00007163, MAE_E_per_atom=    0.89 meV, MAE_F=   10.80 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:04:35.542 INFO: Epoch 79: head: Default, loss=0.00007082, MAE_E_per_atom=    0.86 meV, MAE_F=   10.71 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:04:58.614 INFO: Epoch 80: head: Default, loss=0.00007077, MAE_E_per_atom=    0.89 meV, MAE_F=   10.70 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:05:21.744 INFO: Epoch 81: head: Default, loss=0.00006978, MAE_E_per_atom=    0.84 meV, MAE_F=   10.60 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:05:44.951 INFO: Epoch 82: head: Default, loss=0.00006922, MAE_E_per_atom=    0.85 meV, MAE_F=   10.53 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:06:08.122 INFO: Epoch 83: head: Default, loss=0.00006884, MAE_E_per_atom=    0.86 meV, MAE_F=   10.49 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:06:31.227 INFO: Epoch 84: head: Default, loss=0.00006834, MAE_E_per_atom=    0.87 meV, MAE_F=   10.44 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:06:54.342 INFO: Epoch 85: head: Default, loss=0.00006860, MAE_E_per_atom=    0.86 meV, MAE_F=   10.47 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:07:17.410 INFO: Epoch 86: head: Default, loss=0.00006769, MAE_E_per_atom=    0.85 meV, MAE_F=   10.37 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:07:40.542 INFO: Epoch 87: head: Default, loss=0.00006770, MAE_E_per_atom=    0.84 meV, MAE_F=   10.35 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:08:03.624 INFO: Epoch 88: head: Default, loss=0.00006785, MAE_E_per_atom=    0.85 meV, MAE_F=   10.37 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:08:26.709 INFO: Epoch 89: head: Default, loss=0.00006714, MAE_E_per_atom=    0.82 meV, MAE_F=   10.32 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:08:49.823 INFO: Epoch 90: head: Default, loss=0.00006698, MAE_E_per_atom=    0.84 meV, MAE_F=   10.30 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:09:12.942 INFO: Epoch 91: head: Default, loss=0.00006658, MAE_E_per_atom=    0.87 meV, MAE_F=   10.24 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:09:36.119 INFO: Epoch 92: head: Default, loss=0.00006643, MAE_E_per_atom=    0.83 meV, MAE_F=   10.22 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:09:59.265 INFO: Epoch 93: head: Default, loss=0.00006634, MAE_E_per_atom=    0.82 meV, MAE_F=   10.21 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:10:22.419 INFO: Epoch 94: head: Default, loss=0.00006620, MAE_E_per_atom=    0.81 meV, MAE_F=   10.20 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:10:45.615 INFO: Epoch 95: head: Default, loss=0.00006545, MAE_E_per_atom=    0.81 meV, MAE_F=   10.13 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:11:08.818 INFO: Epoch 96: head: Default, loss=0.00006478, MAE_E_per_atom=    0.80 meV, MAE_F=   10.05 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:11:31.956 INFO: Epoch 97: head: Default, loss=0.00006485, MAE_E_per_atom=    0.80 meV, MAE_F=   10.05 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:11:55.062 INFO: Epoch 98: head: Default, loss=0.00006435, MAE_E_per_atom=    0.81 meV, MAE_F=   10.00 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:12:18.214 INFO: Epoch 99: head: Default, loss=0.00006392, MAE_E_per_atom=    0.78 meV, MAE_F=    9.96 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:12:41.334 INFO: Epoch 100: head: Default, loss=0.00006420, MAE_E_per_atom=    0.79 meV, MAE_F=    9.99 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:13:04.468 INFO: Epoch 101: head: Default, loss=0.00006457, MAE_E_per_atom=    0.79 meV, MAE_F=   10.02 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:13:27.579 INFO: Epoch 102: head: Default, loss=0.00006417, MAE_E_per_atom=    0.78 meV, MAE_F=    9.98 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:13:50.681 INFO: Epoch 103: head: Default, loss=0.00006436, MAE_E_per_atom=    0.81 meV, MAE_F=    9.99 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:14:13.778 INFO: Epoch 104: head: Default, loss=0.00006343, MAE_E_per_atom=    0.75 meV, MAE_F=    9.91 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:14:36.905 INFO: Epoch 105: head: Default, loss=0.00006315, MAE_E_per_atom=    0.78 meV, MAE_F=    9.87 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:15:00.024 INFO: Epoch 106: head: Default, loss=0.00006279, MAE_E_per_atom=    0.79 meV, MAE_F=    9.83 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:15:23.199 INFO: Epoch 107: head: Default, loss=0.00006217, MAE_E_per_atom=    0.78 meV, MAE_F=    9.74 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:15:46.300 INFO: Epoch 108: head: Default, loss=0.00006231, MAE_E_per_atom=    0.76 meV, MAE_F=    9.77 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:16:09.454 INFO: Epoch 109: head: Default, loss=0.00006216, MAE_E_per_atom=    0.76 meV, MAE_F=    9.76 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:16:33.504 INFO: Epoch 110: head: Default, loss=0.00006176, MAE_E_per_atom=    0.75 meV, MAE_F=    9.72 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:16:56.622 INFO: Epoch 111: head: Default, loss=0.00006201, MAE_E_per_atom=    0.76 meV, MAE_F=    9.73 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:17:19.700 INFO: Epoch 112: head: Default, loss=0.00006150, MAE_E_per_atom=    0.75 meV, MAE_F=    9.68 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:17:42.840 INFO: Epoch 113: head: Default, loss=0.00006156, MAE_E_per_atom=    0.74 meV, MAE_F=    9.70 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:18:05.954 INFO: Epoch 114: head: Default, loss=0.00006105, MAE_E_per_atom=    0.76 meV, MAE_F=    9.63 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:18:29.100 INFO: Epoch 115: head: Default, loss=0.00006084, MAE_E_per_atom=    0.75 meV, MAE_F=    9.60 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:18:52.253 INFO: Epoch 116: head: Default, loss=0.00006091, MAE_E_per_atom=    0.75 meV, MAE_F=    9.62 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:19:15.376 INFO: Epoch 117: head: Default, loss=0.00006057, MAE_E_per_atom=    0.76 meV, MAE_F=    9.58 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:19:38.492 INFO: Epoch 118: head: Default, loss=0.00006055, MAE_E_per_atom=    0.75 meV, MAE_F=    9.59 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:20:01.617 INFO: Epoch 119: head: Default, loss=0.00006038, MAE_E_per_atom=    0.75 meV, MAE_F=    9.56 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:20:24.769 INFO: Epoch 120: head: Default, loss=0.00005974, MAE_E_per_atom=    0.72 meV, MAE_F=    9.50 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:20:47.884 INFO: Epoch 121: head: Default, loss=0.00006003, MAE_E_per_atom=    0.75 meV, MAE_F=    9.52 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:21:11.067 INFO: Epoch 122: head: Default, loss=0.00005969, MAE_E_per_atom=    0.72 meV, MAE_F=    9.49 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:21:34.258 INFO: Epoch 123: head: Default, loss=0.00005914, MAE_E_per_atom=    0.73 meV, MAE_F=    9.42 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:21:57.437 INFO: Epoch 124: head: Default, loss=0.00005942, MAE_E_per_atom=    0.72 meV, MAE_F=    9.46 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:22:20.537 INFO: Epoch 125: head: Default, loss=0.00005865, MAE_E_per_atom=    0.71 meV, MAE_F=    9.37 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:22:43.698 INFO: Epoch 126: head: Default, loss=0.00005839, MAE_E_per_atom=    0.71 meV, MAE_F=    9.34 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:23:06.863 INFO: Epoch 127: head: Default, loss=0.00005800, MAE_E_per_atom=    0.73 meV, MAE_F=    9.29 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:23:30.052 INFO: Epoch 128: head: Default, loss=0.00005806, MAE_E_per_atom=    0.72 meV, MAE_F=    9.31 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:23:53.182 INFO: Epoch 129: head: Default, loss=0.00005795, MAE_E_per_atom=    0.73 meV, MAE_F=    9.29 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:24:16.370 INFO: Epoch 130: head: Default, loss=0.00005824, MAE_E_per_atom=    0.74 meV, MAE_F=    9.31 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:24:39.487 INFO: Epoch 131: head: Default, loss=0.00005821, MAE_E_per_atom=    0.73 meV, MAE_F=    9.31 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:25:02.591 INFO: Epoch 132: head: Default, loss=0.00005822, MAE_E_per_atom=    0.74 meV, MAE_F=    9.31 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:25:25.723 INFO: Epoch 133: head: Default, loss=0.00005747, MAE_E_per_atom=    0.71 meV, MAE_F=    9.23 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:25:48.884 INFO: Epoch 134: head: Default, loss=0.00005709, MAE_E_per_atom=    0.74 meV, MAE_F=    9.19 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:26:12.099 INFO: Epoch 135: head: Default, loss=0.00005721, MAE_E_per_atom=    0.73 meV, MAE_F=    9.20 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:26:35.246 INFO: Epoch 136: head: Default, loss=0.00005721, MAE_E_per_atom=    0.71 meV, MAE_F=    9.21 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:26:58.370 INFO: Epoch 137: head: Default, loss=0.00005688, MAE_E_per_atom=    0.71 meV, MAE_F=    9.15 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:27:21.549 INFO: Epoch 138: head: Default, loss=0.00005676, MAE_E_per_atom=    0.71 meV, MAE_F=    9.15 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:27:44.771 INFO: Epoch 139: head: Default, loss=0.00005678, MAE_E_per_atom=    0.72 meV, MAE_F=    9.15 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:28:07.906 INFO: Epoch 140: head: Default, loss=0.00005670, MAE_E_per_atom=    0.71 meV, MAE_F=    9.14 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:28:31.103 INFO: Epoch 141: head: Default, loss=0.00005643, MAE_E_per_atom=    0.72 meV, MAE_F=    9.12 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:28:54.319 INFO: Epoch 142: head: Default, loss=0.00005575, MAE_E_per_atom=    0.72 meV, MAE_F=    9.03 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:29:17.502 INFO: Epoch 143: head: Default, loss=0.00005584, MAE_E_per_atom=    0.68 meV, MAE_F=    9.05 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:29:40.640 INFO: Epoch 144: head: Default, loss=0.00005570, MAE_E_per_atom=    0.72 meV, MAE_F=    9.04 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:30:03.819 INFO: Epoch 145: head: Default, loss=0.00005521, MAE_E_per_atom=    0.69 meV, MAE_F=    8.98 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:30:27.010 INFO: Epoch 146: head: Default, loss=0.00005528, MAE_E_per_atom=    0.69 meV, MAE_F=    8.99 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:30:50.126 INFO: Epoch 147: head: Default, loss=0.00005544, MAE_E_per_atom=    0.69 meV, MAE_F=    8.99 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:31:13.352 INFO: Epoch 148: head: Default, loss=0.00005493, MAE_E_per_atom=    0.67 meV, MAE_F=    8.94 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:31:36.536 INFO: Epoch 149: head: Default, loss=0.00005550, MAE_E_per_atom=    0.69 meV, MAE_F=    9.01 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:31:59.679 INFO: Epoch 150: head: Default, loss=0.00005499, MAE_E_per_atom=    0.68 meV, MAE_F=    8.96 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:32:22.834 INFO: Epoch 151: head: Default, loss=0.00005465, MAE_E_per_atom=    0.72 meV, MAE_F=    8.90 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:32:46.063 INFO: Epoch 152: head: Default, loss=0.00005437, MAE_E_per_atom=    0.71 meV, MAE_F=    8.88 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:33:09.275 INFO: Epoch 153: head: Default, loss=0.00005432, MAE_E_per_atom=    0.69 meV, MAE_F=    8.87 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:33:32.496 INFO: Epoch 154: head: Default, loss=0.00005467, MAE_E_per_atom=    0.69 meV, MAE_F=    8.91 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:33:55.689 INFO: Epoch 155: head: Default, loss=0.00005454, MAE_E_per_atom=    0.67 meV, MAE_F=    8.90 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:34:18.759 INFO: Epoch 156: head: Default, loss=0.00005439, MAE_E_per_atom=    0.68 meV, MAE_F=    8.88 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:34:41.701 INFO: Epoch 157: head: Default, loss=0.00005446, MAE_E_per_atom=    0.69 meV, MAE_F=    8.90 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:35:05.710 INFO: Epoch 158: head: Default, loss=0.00005387, MAE_E_per_atom=    0.66 meV, MAE_F=    8.83 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:35:30.759 INFO: Epoch 159: head: Default, loss=0.00005411, MAE_E_per_atom=    0.66 meV, MAE_F=    8.86 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:35:55.833 INFO: Epoch 160: head: Default, loss=0.00005322, MAE_E_per_atom=    0.68 meV, MAE_F=    8.75 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:36:19.586 INFO: Epoch 161: head: Default, loss=0.00005408, MAE_E_per_atom=    0.67 meV, MAE_F=    8.84 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:36:43.861 INFO: Epoch 162: head: Default, loss=0.00005326, MAE_E_per_atom=    0.67 meV, MAE_F=    8.76 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:37:08.478 INFO: Epoch 163: head: Default, loss=0.00005347, MAE_E_per_atom=    0.66 meV, MAE_F=    8.78 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:37:33.183 INFO: Epoch 164: head: Default, loss=0.00005349, MAE_E_per_atom=    0.65 meV, MAE_F=    8.78 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:37:58.185 INFO: Epoch 165: head: Default, loss=0.00005351, MAE_E_per_atom=    0.67 meV, MAE_F=    8.79 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:38:21.935 INFO: Epoch 166: head: Default, loss=0.00005337, MAE_E_per_atom=    0.65 meV, MAE_F=    8.77 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:38:44.853 INFO: Epoch 167: head: Default, loss=0.00005311, MAE_E_per_atom=    0.66 meV, MAE_F=    8.74 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:39:07.768 INFO: Epoch 168: head: Default, loss=0.00005279, MAE_E_per_atom=    0.66 meV, MAE_F=    8.69 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:39:30.703 INFO: Epoch 169: head: Default, loss=0.00005297, MAE_E_per_atom=    0.65 meV, MAE_F=    8.72 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:39:53.618 INFO: Epoch 170: head: Default, loss=0.00005271, MAE_E_per_atom=    0.65 meV, MAE_F=    8.70 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:40:16.572 INFO: Epoch 171: head: Default, loss=0.00005291, MAE_E_per_atom=    0.65 meV, MAE_F=    8.71 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:40:39.455 INFO: Epoch 172: head: Default, loss=0.00005276, MAE_E_per_atom=    0.64 meV, MAE_F=    8.70 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:41:02.351 INFO: Epoch 173: head: Default, loss=0.00005243, MAE_E_per_atom=    0.64 meV, MAE_F=    8.67 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:41:25.379 INFO: Epoch 174: head: Default, loss=0.00005241, MAE_E_per_atom=    0.64 meV, MAE_F=    8.67 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:41:48.304 INFO: Epoch 175: head: Default, loss=0.00005214, MAE_E_per_atom=    0.66 meV, MAE_F=    8.63 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:42:11.301 INFO: Epoch 176: head: Default, loss=0.00005230, MAE_E_per_atom=    0.64 meV, MAE_F=    8.64 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:42:35.275 INFO: Epoch 177: head: Default, loss=0.00005241, MAE_E_per_atom=    0.65 meV, MAE_F=    8.65 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:42:59.217 INFO: Epoch 178: head: Default, loss=0.00005194, MAE_E_per_atom=    0.65 meV, MAE_F=    8.60 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:43:22.157 INFO: Epoch 179: head: Default, loss=0.00005185, MAE_E_per_atom=    0.66 meV, MAE_F=    8.58 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:43:45.122 INFO: Epoch 180: head: Default, loss=0.00005176, MAE_E_per_atom=    0.64 meV, MAE_F=    8.58 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:44:08.056 INFO: Epoch 181: head: Default, loss=0.00005181, MAE_E_per_atom=    0.67 meV, MAE_F=    8.59 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:44:30.933 INFO: Epoch 182: head: Default, loss=0.00005127, MAE_E_per_atom=    0.67 meV, MAE_F=    8.52 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:44:53.897 INFO: Epoch 183: head: Default, loss=0.00005150, MAE_E_per_atom=    0.62 meV, MAE_F=    8.54 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:45:16.792 INFO: Epoch 184: head: Default, loss=0.00005096, MAE_E_per_atom=    0.65 meV, MAE_F=    8.49 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:45:39.735 INFO: Epoch 185: head: Default, loss=0.00005175, MAE_E_per_atom=    0.66 meV, MAE_F=    8.59 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:46:02.649 INFO: Epoch 186: head: Default, loss=0.00005096, MAE_E_per_atom=    0.65 meV, MAE_F=    8.49 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:46:25.723 INFO: Epoch 187: head: Default, loss=0.00005102, MAE_E_per_atom=    0.63 meV, MAE_F=    8.50 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:46:48.606 INFO: Epoch 188: head: Default, loss=0.00005094, MAE_E_per_atom=    0.63 meV, MAE_F=    8.48 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:47:11.518 INFO: Epoch 189: head: Default, loss=0.00005055, MAE_E_per_atom=    0.64 meV, MAE_F=    8.44 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:47:35.377 INFO: Epoch 190: head: Default, loss=0.00005068, MAE_E_per_atom=    0.64 meV, MAE_F=    8.46 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:47:59.734 INFO: Epoch 191: head: Default, loss=0.00005047, MAE_E_per_atom=    0.65 meV, MAE_F=    8.42 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:48:23.244 INFO: Epoch 192: head: Default, loss=0.00005060, MAE_E_per_atom=    0.64 meV, MAE_F=    8.44 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:48:46.010 INFO: Epoch 193: head: Default, loss=0.00005005, MAE_E_per_atom=    0.62 meV, MAE_F=    8.38 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:49:09.254 INFO: Epoch 194: head: Default, loss=0.00005040, MAE_E_per_atom=    0.64 meV, MAE_F=    8.42 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:49:33.721 INFO: Epoch 195: head: Default, loss=0.00005049, MAE_E_per_atom=    0.64 meV, MAE_F=    8.43 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:49:58.146 INFO: Epoch 196: head: Default, loss=0.00005002, MAE_E_per_atom=    0.62 meV, MAE_F=    8.38 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:50:22.748 INFO: Epoch 197: head: Default, loss=0.00005005, MAE_E_per_atom=    0.62 meV, MAE_F=    8.39 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:50:45.469 INFO: Epoch 198: head: Default, loss=0.00005004, MAE_E_per_atom=    0.62 meV, MAE_F=    8.38 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:51:08.194 INFO: Epoch 199: head: Default, loss=0.00004996, MAE_E_per_atom=    0.61 meV, MAE_F=    8.36 meV / A, MAE_stress=None meV / A^3
+2026-08-30 16:51:08.235 INFO: Training complete
+2026-08-30 16:51:08.235 INFO: 
+2026-08-30 16:51:08.235 INFO: ===========RESULTS===========
+2026-08-30 16:51:08.793 INFO: Loading checkpoint: ./checkpoints/SN2X_1778_rpr02_lora16_run-1_epoch-199.pt
+2026-08-30 16:51:08.832 INFO: Loaded Stage one model from epoch 199 for evaluation
+2026-08-30 16:51:08.832 INFO: Saving model to checkpoints/SN2X_1778_rpr02_lora16_run-1.model
+2026-08-30 16:51:08.938 INFO: Merging LoRA weights into base model
+2026-08-30 16:51:09.037 INFO: Compiling model, saving metadata to SN2X_1778_rpr02_lora16_compiled.model
+2026-08-30 16:51:09.515 INFO: Computing metrics for training, validation, and test sets
+2026-08-30 16:51:09.516 INFO: Skipping evaluation for heads: ['pt_head']
+2026-08-30 16:51:09.516 INFO: Evaluating train_Default ...
+2026-08-30 16:51:21.840 INFO: Evaluating valid_Default ...
+2026-08-30 16:51:22.995 INFO: Error-table on TRAIN and VALID:
++---------------+--------------------+-----------------+------------------+--------------------------------------+
+|  config_type  | MAE E / meV / atom | MAE F / meV / A | relative F MAE % | MAE Stress (Virials) / meV / A (A^3) |
++---------------+--------------------+-----------------+------------------+--------------------------------------+
+| train_Default |           0.6      |          8.2    |         1.24     |                 None                 |
+| valid_Default |           0.6      |          8.4    |        36.09     |                 None                 |
++---------------+--------------------+-----------------+------------------+--------------------------------------+
+2026-08-30 16:51:22.996 INFO: Evaluating Default_Default_Default ...
+2026-08-30 16:51:24.142 INFO: Error-table on TEST:
++-------------------------+--------------------+-----------------+------------------+--------------------------------------+
+|       config_type       | MAE E / meV / atom | MAE F / meV / A | relative F MAE % | MAE Stress (Virials) / meV / A (A^3) |
++-------------------------+--------------------+-----------------+------------------+--------------------------------------+
+| Default_Default_Default |           0.6      |          9.1    |        39.70     |                 None                 |
++-------------------------+--------------------+-----------------+------------------+--------------------------------------+
+2026-08-30 16:51:44.588 INFO: Done
+Training finished
+                                  
+================================= 
+Global information about the job: 
+================================= 
+  
+Job owner: vueszter(57319)
+Job name:  sn2x_1778_rpr02_s1_lora16
+Node list: vipa1289
+Job start: Sun Aug 30 15:31:57 CEST 2026
+Job end:   Sun Aug 30 16:51:47 CEST 2026
+Work dir:  /u/vueszter/work/finetuning/revision/sn2-extended/sn2_1778_rp_rattled_0.02/seed1/lora_16/./
+Command:   /viper/u2/vueszter/work/finetuning/revision/sn2-extended/sn2_1778_rp_rattled_0.02/seed1/lora_16/train.sh
+  
+  
+  
+==========================================================================================
+Information on jobsteps (Note: MaxRSS/AveRSS is the maximum/average over all 
+tasks of the per-task memory high-water marks; cf. "man sacct"): 
+==========================================================================================
+  
+JobID            JobName NNodes NTasks  NCPUS       MaxRSS       AveRSS    Elapsed ExitCode
+------------- ---------- ------ ------ ------ ------------ ------------ ---------- --------
+11230679      sn2x_1778_      1            48                             01:19:50      0:0
+11230679.0        python      1      1     48     2964.35M     2964.35M   01:19:45      0:0
+  
+Maximum memory per node: 3.108345 GB (defined as MaxRSS*Ntasks/NNodes)
+CPU utilization: 4.3 %
+  

sn2-extended/training_runs/sn2_1778_rp_rattled_0.02/seed1/lora_16/train.sh

@@ -0,0 +1,51 @@
+#!/bin/bash -l
+#SBATCH -J sn2x_1778_rpr02_s1_lora16
+#SBATCH -o ./slurm-%j.out
+#SBATCH -e ./slurm-%j.err
+#SBATCH -D ./
+#SBATCH --partition=gpu
+#SBATCH --gres=gpu:1
+#SBATCH --ntasks-per-node=1
+#SBATCH --time=24:00:00
+
+set -euo pipefail
+module purge
+module load python-waterboa/2025.06
+eval "$(conda shell.bash hook)"
+conda activate mace
+
+for required in "/u/vueszter/work/finetuning/MACE_finetuning_supplementary/sn2-extended/data/sn2_1778_rp_rattled_0.02/train.xyz" "/u/vueszter/work/finetuning/MACE_finetuning_supplementary/sn2-extended/data/sn2_1778_rp_rattled_0.02/valid.xyz" "/u/vueszter/work/finetuning/MACE_finetuning_supplementary/sn2-extended/data/sn2_1778_rp_rattled_0.02/test.xyz"; do
+    [[ -s "$required" ]] || { echo "Missing prepared dataset: $required" >&2; exit 2; }
+done
+
+# E0s are intentionally read from the isolated-atom configurations in train.xyz.
+srun python /u/vueszter/work/mace/mace/cli/run_train.py \
+    --name="SN2X_1778_rpr02_lora16" \
+    --foundation_model="medium-omat-0" \
+    --default_dtype='float64' \
+    --loss="universal" \
+    --train_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/sn2-extended/data/sn2_1778_rp_rattled_0.02/train.xyz" \
+    --valid_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/sn2-extended/data/sn2_1778_rp_rattled_0.02/valid.xyz" \
+    --test_file="/u/vueszter/work/finetuning/MACE_finetuning_supplementary/sn2-extended/data/sn2_1778_rp_rattled_0.02/test.xyz" \
+    --scaling="rms_forces_scaling" \
+    --error_table="PerAtomMAE" \
+    --batch_size=8 \
+    --max_num_epochs=200 \
+    --forces_weight=10 \
+    --energy_weight=10 \
+    --weight_decay=0.0 \
+    --ema \
+    --ema_decay=0.99 \
+    --lr=0.01 \
+    --amsgrad \
+    --clip_grad=10.0 \
+    --restart_latest \
+    --save_cpu \
+    --device=cuda \
+    --energy_key="mp2_energy" \
+    --forces_key="mp2_forces" \
+    --seed=1 \
+    --lora=True \
+    --lora_rank=16
+
+echo "Training finished"