MatRIS

Optional dependency

MatRISCalculator requires the matris extra.

uvpip

uv add "materialsframework[matris]"

pip install "materialsframework[matris]"

MatRISCalculator

MatRISCalculator(
    model: Literal[
        "matris_10m_oam", "matris_10m_mp"
    ] = "matris_10m_oam",
    task: Literal["e", "em", "ef", "efs", "efsm"] = "efsm",
    device: Literal["cpu", "cuda"] = "cpu",
    include_magmoms: bool = False,
    **kwargs: Any,
)

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

Attributes:

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

References

• MatRIS: https://doi.org/10.48550/arXiv.2603.02002

Initializes the MatRISCalculator with the specified model and calculation settings.

Parameters:

Name	Type	Description	Default
model	Literal['matris_10m_oam', 'matris_10m_mp']	The MatRIS foundation model to use. "matris_10m_oam" is trained on OMat24 and fine-tuned on sAlex+MPtrj, while "matris_10m_mp" is trained on MPtrj. Weights are downloaded and cached automatically. Defaults to "matris_10m_oam".	'matris_10m_oam'
task	Literal['e', 'em', 'ef', 'efs', 'efsm']	The prediction task, selecting which of energy ("e"), magnetic moments ("m"), forces ("f"), and stress ("s") the model predicts. Defaults to "efsm".	'efsm'
device	Literal['cpu', 'cuda']	The device to use for calculations. Defaults to "cpu".	'cpu'
include_magmoms	bool	Whether to include magnetic moments in the trajectory. Defaults to False.	False
**kwargs	Any	Additional keyword arguments passed to the BaseCalculator and BaseMDCalculator constructors.	{}

Examples:

>>> matris_calculator = MatRISCalculator(model="matris_10m_oam", device="cuda")

Note

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

calculator

calculator() -> Calculator

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

Returns:

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