GPTFF¶

Optional dependency

GPTFFCalculator has no materialsframework extra. The pinned upstream revision requires ase<3.29, but MaterialsFramework requires ase>=3.29; a normal install would downgrade ASE and break MaterialsFramework's MD imports. The verified sequence bypasses GPTFF's dependency metadata and installs its non-core runtime dependencies explicitly. See Non-Extra Calculators for details.

uvpip

uv pip install --no-deps "gptff @ git+https://github.com/atomly-materials-research-lab/GPTFF.git@8a03afa5c9a09411bc4e769a0efc947ee52e32c9"
uv pip install "torch>=2.0" scikit-learn psutil tqdm

pip install --no-deps "gptff @ git+https://github.com/atomly-materials-research-lab/GPTFF.git@8a03afa5c9a09411bc4e769a0efc947ee52e32c9"
pip install "torch>=2.0" scikit-learn psutil tqdm

GPTFFCalculator ¶

GPTFFCalculator(
    model: str = "GPTFF-MatPES_PBE_2025.2",
    device: Literal["cpu", "cuda"] = "cpu",
    **kwargs: Any,
)

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

Attributes:

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

References

GPTFF: https://doi.org/10.1016/j.scib.2024.08.039

Initializes the GPTFFCalculator with the specified model and calculation settings.

Parameters:

Name	Type	Description	Default
`model`	`str`	Path to the GPTFF model file. Defaults to "GPTFF-MatPES_PBE_2025.2".	`'GPTFF-MatPES_PBE_2025.2'`
`device`	`Literal['cpu', 'cuda']`	Device to use for calculations ("cpu" or "cuda"). 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 GPTFF potential, using the settings from initialization.

Returns:

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