NequipStaticMaker

class atomate2.forcefields.jobs.NequipStaticMaker(name='MLFF.Nequip static', calculator_kwargs=<factory>, ionic_step_data=('energy', 'forces', 'magmoms', 'stress', 'mol_or_struct'), store_trajectory=StoreTrajectoryOption.NO, tags=None, relax_cell=False, fix_symmetry=False, symprec=0.01, steps=1, relax_kwargs=<factory>, optimizer_kwargs=<factory>, force_field_name=MLFF.Nequip, task_document_kwargs=<factory>)[source]

Bases: ForceFieldStaticMaker

Maker to calculate energies, forces and stresses using a nequip force field.

Parameters:

  • name (str) – The job name.

  • force_field_name (str or .MLFF) – The name of the force field.

  • calculator_kwargs (dict) – Keyword arguments that will get passed to the ASE calculator.

  • task_document_kwargs (dict (deprecated)) – Additional keyword args passed to ForceFieldTaskDocument().

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

  • store_trajectory (StoreTrajectoryOption)

  • tags (list[str] | None)

  • relax_cell (bool)

  • fix_symmetry (bool)

  • symprec (float | None)

  • steps (int)

  • relax_kwargs (dict)

  • optimizer_kwargs (dict)