Nequix

Optional dependency

NequixCalculator requires the nequix extra.

uvpip

uv add "materialsframework[nequix]"

pip install "materialsframework[nequix]"

NequixCalculator

NequixCalculator(
    model: str = "nequix-oam-1",
    model_path: str | None = None,
    capacity_multiplier: float = 1.1,
    backend: str = "jax",
    use_kernel: bool = False,
    use_compile: bool = False,
    **kwargs: Any,
)

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

Attributes:

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

References

• Nequix: https://arxiv.org/abs/2508.16067

Initializes the NequixCalculator with the specified model and calculation settings.

Parameters:

Name	Type	Description	Default
model	str	The Nequix model to use. Defaults to "nequix-oam-1".	'nequix-oam-1'
model_path	str	The path to the Nequix model to use. Defaults to None.	None
capacity_multiplier	float	The multiplier to use for calculating properties. Defaults to 1.1.	1.1
backend	str	The backend to use for calculations. Defaults to "jax".	'jax'
use_kernel	bool	Whether to use the OpenEquivariance kernel for calculations. Defaults to False.	False
use_compile	bool	Whether to use compilation for calculations (only applicable for the torch backend). Defaults to False.	False
**kwargs	Any	Additional keyword arguments passed to the BaseCalculator and BaseMDCalculator constructors.	{}

calculator

calculator() -> Calculator

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

Returns:

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