MACEMDMaker

class atomate2.forcefields.md.MACEMDMaker(name='MLFF.MACE MD', calculator_kwargs=<factory>, ionic_step_data=None, store_trajectory=StoreTrajectoryOption.PARTIAL, tags=None, time_step=None, n_steps=1000, ensemble=MDEnsemble.nvt, dynamics=None, temperature=300.0, pressure=None, ase_md_kwargs=None, traj_file=None, traj_file_fmt='ase', traj_interval=1, mb_velocity_seed=None, zero_linear_momentum=False, zero_angular_momentum=False, verbose=False, force_field_name=MLFF.MACE, task_document_kwargs=None)[source]

Bases: ForceFieldMDMaker

Perform an MD run with MACE.

Parameters:

  • name (str)

  • calculator_kwargs (dict)

  • ionic_step_data (tuple[str, ...] | None)

  • store_trajectory (StoreTrajectoryOption)

  • tags (list[str] | None)

  • time_step (float | None)

  • n_steps (int)

  • ensemble (MDEnsemble)

  • dynamics (str | MolecularDynamics | None)

  • temperature (float | Sequence | np.ndarray | None)

  • pressure (float | Sequence | np.ndarray | None)

  • ase_md_kwargs (dict | None)

  • traj_file (str | Path | None)

  • traj_file_fmt (Literal['pmg', 'ase'])

  • traj_interval (int)

  • mb_velocity_seed (int | None)

  • zero_linear_momentum (bool)

  • zero_angular_momentum (bool)

  • verbose (bool)

  • force_field_name (str | MLFF)

  • task_document_kwargs (dict)