MACE

Optional dependency

MACECalculator requires the mace extra.

uvpip

uv add "materialsframework[mace]"

pip install "materialsframework[mace]"

MACECalculator

MACECalculator(
    model: str | Path = "medium-mpa-0",
    head: str | None = None,
    include_dipoles: bool = False,
    device: Literal["cuda", "cpu", "mps"] = "cpu",
    default_dtype: str = "",
    model_type: Literal[
        "MACE", "DipoleMACE", "EnergyDipoleMACE"
    ] = "MACE",
    **kwargs: Any,
)

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

Attributes:

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

References

• MACE: https://doi.org/10.48550/arXiv.2401.00096

Initializes the MACECalculator with the specified model and calculation settings.

Parameters:

Name	Type	Description	Default
model	str | Path	The MACE model to use. This can be the name of a predefined model (e.g., "medium-omat-0"), a path to a custom model file, or a URL. Defaults to "medium-mpa-0".	'medium-mpa-0'
head	str | None	The head of the model file. Defaults to None.	None
include_dipoles	bool	Determines whether dipole properties are included in the model. Defaults to False.	False
device	Literal['cuda', 'cpu', 'mps']	The device to use for calculations. Defaults to "cpu".	'cpu'
default_dtype	str	The default data type to be used for the model. Defaults to an empty string, meaning the default data type of the model will be used.	''
model_type	Literal['MACE', 'DipoleMACE', 'EnergyDipoleMACE']	The type of MACE model to use. Defaults to "MACE".	'MACE'
**kwargs	Any	Additional keyword arguments passed to the BaseCalculator and BaseMDCalculator constructors.	{}

Examples:

>>> mace_calculator = MACECalculator(model="large", device="cuda")

Note

The remaining parameters for the MACE potential are set to their default values.

calculator

calculator() -> Calculator

Lazily builds the ASE Calculator object for the MACE potential, using device, default_dtype, and model_type.

Returns:

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