NebPathwayResult

class emmet.core.neb.NebPathwayResult(**data)

Bases: BaseModel

Class for containing multiple NEB calculations, as along a reaction pathway.

Parameters:

• hops (dict[str, NebResult])

• forward_barriers (dict[str, float | None] | None)

• reverse_barriers (dict[str, float | None] | None)

• identifier (str | None)

• tags (list[str] | None)

• host_structure (Annotated[StructureTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.structure_adapter.pop_empty_structure_keys, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.structure_adapter.<lambda>, return_type=~emmet.core.types.pymatgen_types.structure_adapter.TypedStructureDict, when_used=always)] | None)

• host_formula (str | None)

• host_formula_reduced (str | None)

• host_chemsys (str | None)

• active_species (str | None)

set_top_levels()

Set barriers and host structure metadata, if needed.

Return type:

Self

property max_barriers: dict[str, float | None] | None

Retrieve the maximum barrier along each hop.

property barrier_ranges: dict[str, float | None]

Retrieve the max minus min computed energy along each hop.

model_config: ClassVar[ConfigDict] = {}

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