GRACE¶

Optional dependency

GraceCalculator requires the grace extra.

uvpip

uv add "materialsframework[grace]"

pip install "materialsframework[grace]"

GraceCalculator ¶

GraceCalculator(
    model: str = "GRACE-2L-OMAT",
    pad_neighbors_fraction: float = 0.05,
    pad_atoms_number: int = 1,
    min_dist: float | None = None,
    **kwargs: Any,
)

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

Attributes:

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

References

Grace: https://doi.org/10.1103/PhysRevX.14.021036

Initializes the GraceCalculator with the specified model and calculation settings.

Parameters:

Name	Type	Description	Default
`model`	`str`	The Grace model to use. Defaults to 'MP_GRACE_2L_r5_4Nov2024'.	`'GRACE-2L-OMAT'`
`pad_neighbors_fraction`	`float`	The fraction of neighbors to pad the neighbor list with. Defaults to 0.05.	`0.05`
`pad_atoms_number`	`int`	The number of atoms to pad the neighbor list with. Defaults to 1.	`1`
`min_dist`	`float \| None`	The minimum distance between atoms. Defaults to None.	`None`
`**kwargs`	`Any`	Additional keyword arguments passed to the `BaseCalculator` and `BaseMDCalculator` constructors.	`{}`

calculator ¶

calculator() -> Calculator

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

Returns:

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