TACE

Optional dependency

TACECalculator requires the tace extra.

uvpip

uv add "materialsframework[tace]"

pip install "materialsframework[tace]"

TACECalculator

TACECalculator(
    model: str | Path = "TACE-OAM-L",
    dtype: str | None = None,
    device: Literal["cpu", "cuda"] = "cpu",
    fidelity_idx: int | None = None,
    target_property: list[str] | None = None,
    neighborlist_backend: Literal[
        "ase", "matscipy", "vesin"
    ] = "matscipy",
    **kwargs: Any,
)

Calculator for material property calculations and structure relaxation using the TACE 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

• TACE: https://doi.org/10.48550/arXiv.2509.14961

Initializes the TACECalculator with the specified model and calculation settings.

Parameters:

Name	Type	Description	Default
model	str | Path	The TACE model to use. This can be the name of a predefined foundation model (e.g., "TACE-OAM-L"), which is downloaded and cached automatically, or a path to a custom model file ending in ".ckpt", ".pt", ".pth", or ".pt2". Defaults to "TACE-OAM-L".	'TACE-OAM-L'
dtype	str	The data type to use for the model, e.g. "float32" or "float64". Defaults to None, meaning the model's own dtype is used.	None
device	Literal['cpu', 'cuda']	The device to use for calculations. Defaults to "cpu".	'cpu'
fidelity_idx	int	The fidelity index to use for multi-fidelity models. Defaults to None, meaning the model's default fidelity is used.	None
target_property	list[str]	The list of properties to predict, overriding the model's own target properties. Defaults to None, meaning the model's own target properties are used.	None
neighborlist_backend	Literal['ase', 'matscipy', 'vesin']	The neighbor list backend to use. Defaults to "matscipy".	'matscipy'
**kwargs	Any	Additional keyword arguments passed to the BaseCalculator and BaseMDCalculator constructors.	{}

Examples:

>>> tace_calculator = TACECalculator(model="TACE-OAM-L", device="cuda")

Note

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

calculator

calculator() -> Calculator

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

Returns:

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