| 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 |
|
|
