eSEN¶

Optional dependency

eSENCalculator requires the esen extra.

uvpip

uv add "materialsframework[esen]"

pip install "materialsframework[esen]"

eSENCalculator ¶

eSENCalculator(
    model: str = "esen-sm-conserving-all-omol",
    checkpoint_path: str | None = None,
    device: Literal["cpu", "cuda"] = "cpu",
    **kwargs: Any,
)

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

Attributes:

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

References

eSEN: https://doi.org/10.48550/arXiv.2502.12147

Initializes the eSENCalculator with the specified model and calculation settings.

Parameters:

Name	Type	Description	Default
`model`	`str`	The name of the eSEN model to use for calculations. Must be one of the models available in fairchem-core (e.g. `esen-sm-conserving-all-omol`, `esen-md-direct-all-omol`, `esen-sm-conserving-all-oc25`). Ignored if `checkpoint_path` is provided. Defaults to `"esen-sm-conserving-all-omol"`.	`'esen-sm-conserving-all-omol'`
`checkpoint_path`	`str`	Path to a local eSEN checkpoint file. When provided, the model registry name is ignored.	`None`
`device`	`Literal['cpu', 'cuda']`	The device to use for the calculations. Defaults to "cpu".	`'cpu'`
`**kwargs`	`Any`	Additional keyword arguments passed to the `BaseCalculator` and `BaseMDCalculator` constructors.	`{}`

calculator ¶

calculator() -> Calculator

Creates and returns the ASE Calculator object associated with this calculator instance.

Returns:

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