EqNorm

Optional dependency

EqnormCalculator requires the eqnorm extra plus torch-scatter built for the same PyTorch version. See Extras Needing an Additional Install Step for the verified install sequence.

uvpip

uv add "materialsframework[eqnorm]"
uv pip install torch==2.9.1 torchvision torchaudio --index-url https://download.pytorch.org/whl/cpu
uv pip install torch-scatter -f https://data.pyg.org/whl/torch-2.9.1+cpu.html --reinstall

pip install "materialsframework[eqnorm]"
pip install torch==2.9.1 torchvision torchaudio --index-url https://download.pytorch.org/whl/cpu
pip install torch-scatter -f https://data.pyg.org/whl/torch-2.9.1+cpu.html --force-reinstall

EqnormCalculator

EqnormCalculator(
    model: Literal[
        "eqnorm-mptrj", "eqnorm-omat", "eqnorm-max-mptrj"
    ] = "eqnorm-mptrj",
    model_name: str = "eqnorm",
    device: str = "cpu",
    compile_model: bool = False,
    **kwargs: Any,
)

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

Attributes:

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

Initializes the EqnormCalculator with the specified model and calculation settings.

Parameters:

Name	Type	Description	Default
model	Literal['eqnorm-mptrj', 'eqnorm-omat', 'eqnorm-max-mptrj']	The Eqnorm model variant. Defaults to "eqnorm-mptrj".	'eqnorm-mptrj'
model_name	str	The name of the Eqnorm model to use for calculations. Defaults to "eqnorm".	'eqnorm'
device	str	The device to use for calculations. Defaults to "cpu".	'cpu'
compile_model	bool	Whether to compile the model with torch.compile. 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 Eqnorm potential, using the settings from initialization.

Returns:

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