MLDoc

class emmet.core.ml.MLDoc(**data)

Bases: ElasticityDoc

Schema for machine learning interatomic potential calculations.

Attributes: - metadata

• material_id (str): MP ID

• structure (Structure): pymatgen Structure object

• deprecated (bool): whether this material is deprecated in MP

• calculator (str): name of model used as ML potential.

• version (str): version of matcalc used to generate this document

• relaxation

  • final_structure: relaxed pymatgen Structure object

  • energy (float): final energy in eV

  • volume (float): final volume in Angstrom^3

  • lattice parameters (float): a, b, c, alpha, beta, gamma

• equation of state

  • eos (dict[str, list[float]]): with keys energies and volumes

  • bulk_modulus_bm (float): Birch-Murnaghan bulk modulus in GPa

• phonon

  • temperatures (list[float]): temperatures in K

  • free_energy (list[float]): Helmholtz energies at those temperatures in eV

  • entropy (list[float]): entropies at those temperatures in eV/K

  • heat_capacities (list[float]): heat capacities at constant volume in eV/K

• elasticity

  • elastic_tensor (ElasticTensorDoc): pydantic model from emmet.core.elasticity

  • shear_modulus (ShearModulus): Voigt-Reuss-Hill shear modulus (single float in eV/Angstrom^3)

  • bulk_modulus (BulkModulus): Voigt-Reuss-Hill bulk modulus (single float in eV/Angstrom^3)

  • youngs_modulus (float): Young’s modulus (single float in eV/Angstrom^3)

Parameters:

• builder_meta (EmmetMeta | None)

• nsites (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)

• 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_pretty (str | None)

• formula_anonymous (str | None)

• chemsys (str | None)

• volume (float | None)

• density (float | None)

• density_atomic (float | None)

• symmetry (SymmetryData | None)

• material_id (Annotated[MPID | AlphaID, BeforeValidator(func=~emmet.core.types.typing._fault_tolerant_id_serde, json_schema_input_type=PydanticUndefined), PlainSerializer(func=~emmet.core.types.typing.<lambda>, return_type=PydanticUndefined, when_used=always)] | None)

• deprecated (bool)

• deprecation_reasons (list[DeprecationMessage | str] | None)

• last_updated (Annotated[datetime, BeforeValidator(func=~emmet.core.utils.convert_datetime, json_schema_input_type=PydanticUndefined)])

• origins (list[PropertyOrigin] | None)

• warnings (list[str])

• 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)])

• property_name (str)

• order (int)

• elastic_tensor (ElasticTensorDoc | None)

• compliance_tensor (ComplianceTensorDoc | None)

• bulk_modulus (BulkModulus | None)

• shear_modulus (ShearModulus | None)

• sound_velocity (SoundVelocity | None)

• thermal_conductivity (ThermalConductivity | None)

• youngs_modulus (float | None)

• universal_anisotropy (float | None)

• homogeneous_poisson (float | None)

• debye_temperature (float | None)

• fitting_data (FittingData | None)

• fitting_method (str | None)

• state (TaskState | None)

• model (str | None)

• version (str | None)

• final_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)

• energy (float | None)

• a (float | None)

• b (float | None)

• c (float | None)

• alpha (float | None)

• beta (float | None)

• gamma (float | None)

• eos (dict[str, list[float]] | None)

• bulk_modulus_bm (float | None)

• temperatures (list[float] | None)

• free_energy (list[float] | None)

• entropy (list[float] | None)

• heat_capacity (list[float] | None)

classmethod bulk_vrh_no_suffix(new_key, values)

Map field bulk_modulus_vrh to bulk_modulus.

classmethod shear_vrh_no_suffix(new_key, values)

Map field shear_modulus_vrh to shear_modulus.

model_config: ClassVar[ConfigDict] = {}

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