ALIGNN¶

Optional dependency

AlignnCalculator requires the alignn extra plus a compatible dgl wheel pinned to an exact torch build. See Extras Needing an Additional Install Step for the verified install sequence.

uvpip

uv add "materialsframework[alignn]"
uv pip install torch==2.3.0 --index-url https://download.pytorch.org/whl/cpu
uv pip install dgl==2.2.1 torchdata==0.9.0 pyyaml \
  --find-links https://data.dgl.ai/wheels/torch-2.3/repo.html \
  --find-links https://data.dgl.ai/wheels/repo.html

pip install "materialsframework[alignn]"
pip install torch==2.3.0 --index-url https://download.pytorch.org/whl/cpu
pip install dgl==2.2.1 torchdata==0.9.0 pyyaml \
  --find-links https://data.dgl.ai/wheels/torch-2.3/repo.html \
  --find-links https://data.dgl.ai/wheels/repo.html

AlignnCalculator ¶

AlignnCalculator(
    model: str | None = None,
    model_filename="best_model.pt",
    config_filename="config.json",
    device: Literal["cuda", "cpu", "mps"] = "cpu",
    **kwargs: Any,
)

Calculator for material property calculations and structure relaxation using the ALIGNN-FF potential.

Attributes:

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

References

ALIGNN: https://doi.org/10.1038/s41524-021-00650-1
ALIGNN-FF: https://doi.org/10.1039/D2DD00096B

Initializes the AlignnCalculator with the specified model and calculation settings.

Parameters:

Name	Type	Description	Default
`model`	`str \| None`	The path to the directory containing the ALIGNN-FF model files. If None, 'v12.2.2024_dft_3d_307k' model will be used.	`None`
`model_filename`	`str`	The filename of the model file. Defaults to "best_model.pt".	`'best_model.pt'`
`config_filename`	`str`	The filename of the configuration file. Defaults to "config.json".	`'config.json'`
`device`	`Literal['cuda', 'cpu', 'mps']`	The device to use for calculations. Defaults to "cpu".	`'cpu'`
`**kwargs`	`Any`	Additional keyword arguments passed to the `BaseCalculator` and `BaseMDCalculator` constructors.	`{}`

calculator ¶

calculator() -> Calculator

Lazily builds the ASE Calculator object for the ALIGNN-FF potential, using the settings from initialization.

Returns:

Name	Type	Description
`Calculator`	`Calculator`	The ASE Calculator object configured with the ALIGNN-FF potential.