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_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)

  • calculator_kwargs (dict)

  • task_document_kwargs (dict)

property calculator: Calculator

ASE calculator, can be overwritten by user.