EquiformerV2

Optional dependency

EqV2Calculator requires the eqv2 extra and additional PyG extensions. PyG publishes the required Python 3.12 wheels for Linux x86_64 and macOS arm64. See Extras Needing an Additional Install Step for the verified install sequence, or PyG's installation-from-source guide for Linux aarch64.

uvpip

uv add "materialsframework[eqv2]"
uv pip install torch_scatter==2.1.2 torch_sparse==0.6.18 --find-links https://data.pyg.org/whl/torch-2.4.1+cpu.html

pip install "materialsframework[eqv2]"
pip install torch_scatter==2.1.2 torch_sparse==0.6.18 --find-links https://data.pyg.org/whl/torch-2.4.1+cpu.html

EqV2Calculator

EqV2Calculator(
    model: str = "EquiformerV2-153M-OMAT24-MP-sAlex",
    checkpoint_path: str | None = None,
    local_cache: str = "~/.cache/eqv2/",
    device: Literal["cpu", "cuda"] = "cpu",
    seed: int | None = None,
    **kwargs: Any,
)

Calculator for material property calculations and structure relaxation using the EqV2 potential.

Attributes:

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

References

• eqv2: https://doi.org/10.48550/arXiv.2410.12771

Initializes the EqV2Calculator with the specified model and calculation settings.

Parameters:

Name	Type	Description	Default
model	str	The name of the EqV2 model to use for calculations. Defaults to 'EquiformerV2-153M-OMAT24-MP-sAlex'.	'EquiformerV2-153M-OMAT24-MP-sAlex'
checkpoint_path	str	The path to the checkpoint file for the EqV2 model.	None
local_cache	str	The path to the local cache directory for the EqV2 model. Defaults to "~/.cache/eqv2/".	'~/.cache/eqv2/'
device	Literal['cpu', 'cuda']	The device to use for the calculations. Defaults to "cpu".	'cpu'
seed	int	The seed value for the model.	None
**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 EqV2 potential.