ThermoComposite

class emmet.core.molecules.summary.ThermoComposite(**data)

Bases: BaseModel

Summary information obtained from MoleculeThermoDocs

Parameters:

• property_id (str | None)

• level_of_theory (str | None)

• electronic_energy (float | None)

• zero_point_energy (float | None)

• total_enthalpy (float | None)

• total_entropy (float | None)

• free_energy (float | None)

model_config: ClassVar[ConfigDict] = {}

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