command: python experimental.py --index 0 --runsteps 50000 --model_name mace_pyg --model_path
  /store/code/ai4science/UIP_EVAL/2023-12-10-mace-128-L0_epoch-199.model --timestep
  1.0 --input_dir /store/code/ai4science/UIP_EVAL/100_structures/100_Structure/100_cif
  --device cpu --max_atoms 100 --trajdump_interval 10 --minimize_steps 1000 --thermo_interval
  10 --log_dir_base simulation_results --dataset_config /store/code/ai4science/matsciml/experiments/configs/datasets
  --trainer_config /store/code/ai4science/matsciml/experiments/configs/trainer --model_config
  /store/code/ai4science/matsciml/experiments/configs/models --results_dir simulation_results/mace_pyg/0/version_0
dataset_config: /store/code/ai4science/matsciml/experiments/configs/datasets
device: cpu
index: '0'
input_dir: /store/code/ai4science/UIP_EVAL/100_structures/100_Structure/100_cif
log_dir_base: simulation_results
max_atoms: '100'
minimize_steps: '1000'
model_config: /store/code/ai4science/matsciml/experiments/configs/models
model_name: mace_pyg
model_path: /store/code/ai4science/UIP_EVAL/2023-12-10-mace-128-L0_epoch-199.model
results_dir: simulation_results/mace_pyg/0/version_0
runsteps: '50000'
thermo_interval: '10'
timestep: '1.0'
trainer_config: /store/code/ai4science/matsciml/experiments/configs/trainer
trajdump_interval: '10'
file_name: Cinnabar