ForceFieldMeta

pydantic model atomate2.forcefields.schemas.ForceFieldMeta

Add metadata to forcefield output documents.

field forcefield_name: str | None = None

name of the interatomic potential used for relaxation.

field forcefield_version: str | None = 'Unknown'

version of the interatomic potential used for relaxation.

field dir_name: str | None = None

Directory where the force field calculations are performed.

field included_objects: list[AseObject] | None = None

list of forcefield objects included with this task document

field objects: dict[AseObject, Any] | None = None

Forcefield objects associated with this task

field is_force_converged: bool | None = None

Whether the calculation is converged with respect to interatomic forces.

property forcefield_objects: dict[AseObject, Any] | None

Alias objects attr for backwards compatibility.