Properties

class mlip.typing.properties.Properties(energy: bool = True, forces: bool = True, partial_charges: bool = False, hessian: bool = False, stress: bool = False)

Holds the required properties of a force field model.

energy

Whether the model should predict total energy. Default is True.

Type:

bool

forces

Whether the model should predict atomic forces. Default is True.

Type:

bool

partial_charges

Whether the model should predict partial atomic charges. Default is False.

Type:

bool

hessian

Whether the model should predict the Hessian (second derivative of energy). Default is False.

Type:

bool

stress

Whether the model should predict the stress tensor. Default is False.

Type:

bool

true_fields() → list[str]

Return a list of all properties that are true.