MoleculeMetadata

class emmet.core.structure.MoleculeMetadata(**data)

Bases: BaseModel

Mix-in class for molecule metadata.

Parameters:

  • charge (int | None)

  • spin_multiplicity (int | None)

  • natoms (int | None)

  • elements (list[Annotated[ElementTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.element_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.element_adapter.<lambda>, return_type=str, when_used=always)]] | None)

  • nelements (int | None)

  • nelectrons (int | None)

  • composition (Annotated[CompositionTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, return_type=dict[str, float], when_used=always)] | None)

  • composition_reduced (Annotated[CompositionTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, return_type=dict[str, float], when_used=always)] | None)

  • formula_alphabetical (str | None)

  • formula_pretty (str | None)

  • formula_anonymous (str | None)

  • chemsys (str | None)

  • symmetry (PointGroupData | None)

  • species_hash (str | None)

  • coord_hash (str | None)

classmethod from_composition(comp, fields=None, **kwargs)

Create a MoleculeMetadata model from a composition.

Return type:

Self

Parameters:

  • comp (Composition)

  • fields (list[str] | None)

Parameters

comp.Composition

A pymatgen composition.

fieldslist of str or None

Composition fields to include.

**kwargs

Keyword arguments that are passed to the model constructor.

Returns

T

A molecule metadata model.

model_config: ClassVar[ConfigDict] = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].