ForceFieldMixin¶

class atomate2.forcefields.utils.ForceFieldMixin(force_field_name=MLFF.Forcefield, calculator_meta=None, calculator_kwargs=<factory>, task_document_kwargs=<factory>)[source]¶

Bases: object

Mix-in class for force-fields.

All basic forcefield jobs should inherit from this class to easily access ase_calculator.

Parameters:

force_field_name (str | MLFF | dict)
calculator_meta (str | MLFF | dict | None)
calculator_kwargs (dict[str, Any])
task_document_kwargs (dict[str, Any])

property calculator: Calculator¶: ASE calculator, can be overwritten by user.

property mlff: MLFF¶: The MLFF enum corresponding to the force field name.

property ase_calculator_name: str¶: The name of the ASE calculator for schemas.