ForceFieldMixin¶

class atomate2.forcefields.utils.ForceFieldMixin(force_field_name=MLFF.Forcefield, calculator_kwargs=<factory>, task_document_kwargs=<factory>)[source]¶

Bases: object

Mix-in class for force-fields.

Variables:

force_field_name (str or MLFF) – Name of the forcefield which will be correctly deserialized/standardized if the forcefield is a known MLFF.
calculator_meta (MLFF or dict) – Actual metadata to instantiate the ASE calculator.
calculator_kwargs (dict = field(default_factory=dict)) – Keyword arguments that will get passed to the ASE calculator.
task_document_kwargs (dict = field(default_factory=dict)) – Additional keyword args passed to :obj:`.ForceFieldTaskDocument() or another final document schema.

Parameters:

force_field_name (str | MLFF | dict)
calculator_kwargs (dict)
task_document_kwargs (dict)

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.