NequIP¶

Optional dependency

NequIPCalculator requires the nequip extra.

uvpip

uv add "materialsframework[nequip]"

pip install "materialsframework[nequip]"

NequIPCalculator ¶

NequIPCalculator(
    model: str = "",
    device: Literal["cpu", "cuda"] = "cpu",
    chemical_species_to_atom_type_map: dict[str, str]
    | bool
    | None = True,
    **kwargs: Any,
)

Calculator for material property calculations and structure relaxation using the NequIP potential.

Attributes:

Name	Type	Description
`AVAILABLE_PROPERTIES`	`list[str]`	A list of properties that this calculator can compute, including "energy", "forces", and "stresses".

References

NequIP: https://arxiv.org/abs/2101.03164
NequIP training/inference framework: https://arxiv.org/abs/2504.16068

Initializes the NequIPCalculator with the specified model and calculation settings.

Parameters:

Name	Type	Description	Default
`model`	`str`	The NequIP model to use. Defaults to "".	`''`
`device`	`Literal['cuda', 'cpu']`	The device to use for calculations. Defaults to "cpu".	`'cpu'`
`chemical_species_to_atom_type_map`	`Optional[Union[Dict[str, str], bool]]`	A mapping from chemical species to atom types expected by the NequIP model. Defaults to True, which means that the mapping will be automatically inferred from the model.	`True`
`**kwargs`	`Any`	Additional keyword arguments passed to the `BaseCalculator` and `BaseMDCalculator` constructors.	`{}`

calculator ¶

calculator() -> Calculator

Lazily builds the ASE Calculator object for the NequIP potential, using the settings from initialization.

Returns:

Name	Type	Description
`Calculator`	`Calculator`	The ASE Calculator object configured with the NequIP potential.