UMA

Optional dependency

UMACalculator requires the uma extra.

uvpip

uv add "materialsframework[uma]"

pip install "materialsframework[uma]"

UMACalculator

UMACalculator(
    model: str = "uma-m-1p1",
    task_name: Literal[
        "omol", "omat", "oc20", "odac", "omc"
    ] = "omat",
    inference_settings: Literal[
        "default", "turbo"
    ] = "default",
    device: Literal["cpu", "cuda"] = "cpu",
    seed: int = 41,
    **kwargs: Any,
)

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

Attributes:

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

References

• UMA: https://doi.org/10.48550/arXiv.2506.23971

Initializes the UMACalculator with the specified model and calculation settings.

Parameters:

Name	Type	Description	Default
model	str	The name of the UMA model to use. Defaults to "uma-m-1p1".	'uma-m-1p1'
task_name	Literal['omol', 'omat', 'oc20', 'odac', 'omc']	The task name. Defaults to "omat".	'omat'
inference_settings	Literal['default', 'turbo']	The inference settings. Defaults to "default".	'default'
device	Literal['cpu', 'cuda']	The device for calculations. Defaults to "cpu".	'cpu'
seed	int	The seed value for reproducibility. Defaults to 41.	41
**kwargs	Any	Additional keyword arguments passed to the BaseCalculator and BaseMDCalculator constructors.	{}

calculator

calculator() -> Calculator

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

Returns:

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