CUDA_VISIBLE_DEVICES=5 python3 ./scripts/run_train.py \
    --name="mace_3BPA_mix" \
    --train_file="datasets/3BPA/train_mixedT.xyz" \
    --valid_fraction=0.05 \
    --test_file="datasets/3BPA/test_1200K.xyz" \
    --E0s='{1:-13.587222780835477, 6:-1029.4889999855063, 7:-1484.9814568572233, 8:-2041.9816003861047}' \
    --model="MACE" \
    --num_interactions=2 \
    --num_channels=256 \
    --max_L=3 \
    --correlation=3 \
    --r_max=5.0 \
    --forces_weight=1000 \
    --energy_weight=10 \
    --batch_size=8 \
    --valid_batch_size=16 \
    --max_num_epochs=650 \
    --start_swa=450 \
    --scheduler_patience=5 \
    --patience=15 \
    --eval_interval=10 \
    --ema \
    --swa \
    --swa_forces_weight=10 \
    --error_table='TotalMAE' \
    --default_dtype="float64"\
    --device=cuda \
    --seed=123 \
    --restart_latest \
    --energy_key='energy' \
    --save_cpu