PET-MAD (UPET Backend)¶

Optional dependency

PetMadCalculator requires the petmad extra.

uvpip

uv add "materialsframework[petmad]"

pip install "materialsframework[petmad]"

PetMadCalculator ¶

PetMadCalculator(
    model: str = "pet-mad-s",
    version: str = "latest",
    checkpoint_path: str | None = None,
    device: Literal["cuda", "cpu", "mps"] = "cpu",
    **kwargs: Any,
)

Calculator for material property calculations and structure relaxation using PET-MAD models served by UPET.

Attributes:

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

References

UPET: https://github.com/lab-cosmo/upet

Initializes the PetMadCalculator with the specified model and calculation settings.

Parameters:

Name	Type	Description	Default
`model`	`str`	PET-MLIP model to use. Default is "pet-mad-s". Ignored if `checkpoint_path` is provided.	`'pet-mad-s'`
`version`	`str`	Version of the model to use. Default is "latest". Ignored if `checkpoint_path` is provided.	`'latest'`
`checkpoint_path`	`str`	Path to the model checkpoint file. If not provided, the model will be downloaded using the "version" parameter.	`None`
`device`	`Literal['cuda', 'cpu', 'mps']`	The device to use for calculations. Defaults to "cpu".	`'cpu'`
`**kwargs`	`Any`	Additional keyword arguments passed to the `BaseCalculator` and `BaseMDCalculator` constructors.	`{}`

calculator ¶

calculator() -> Calculator

Lazily builds the ASE Calculator object for the PET-MAD model, using UPET.

Returns:

Name	Type	Description
`Calculator`	`Calculator`	The ASE Calculator object configured via UPET.