asimtools.asimmodules.mace package

asimtools.asimmodules.mace.train_mace module

Asimmodule for training MACE models

Author: mkphuthi@github.com

asimtools.asimmodules.mace.train_mace.train_mace(config: Dict | str, randomize_seed: bool = False, compile_lammps: bool = False) → Dict[source]

Runs MACE training

Parameters:

  • config (Union[Dict,str]) – MACE config dictionary or path to config file

  • randomize_seed (bool) – Whether to randomize the seed, defaults to False

Returns:

Dictionary of results

Return type:

Dict

Module contents