ORB

Optional dependency

ORBCalculator requires the orb extra.

uvpip

uv add "materialsframework[orb]"

pip install "materialsframework[orb]"

ORBCalculator

ORBCalculator(
    model: str = "orb-v3-conservative-inf-omat",
    device: Literal["cuda", "cpu", "mps"] = "cpu",
    precision: Literal[
        "float32-high", "float32-highest", "float64"
    ] = "float32-high",
    **kwargs: Any,
)

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

Attributes:

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

References

• Orb-v3: https://doi.org/10.48550/arXiv.2504.06231
• Orb-v2: https://doi.org/10.48550/arXiv.2410.22570

Initializes the ORBCalculator with the specified model and calculation settings.

Parameters:

Name	Type	Description	Default
model	str	The name of the ORB model to use. Defaults to "orb-v3-conservative-inf-omat".	'orb-v3-conservative-inf-omat'
device	Literal['cuda', 'cpu', 'mps']	The device to use for calculations. Defaults to "cpu".	'cpu'
precision	Literal['float32-high', 'float32-highest', 'float64']	The floating point precision to use for the model.	'float32-high'
**kwargs	Any	Additional keyword arguments passed to the BaseCalculator and BaseMDCalculator constructors.	{}

Examples:

>>> orb_calculator = ORBCalculator(model="orb-v2", device="cuda")

calculator

calculator() -> Calculator

Lazily builds the ASE Calculator object for the ORB potential.

Returns:

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