SevenNet¶

Optional dependency

SevenNetCalculator requires the sevennet extra.

uvpip

uv add "materialsframework[sevennet]"

pip install "materialsframework[sevennet]"

SevenNetCalculator ¶

SevenNetCalculator(
    model: str = "7net-omni",
    modal: str = "mpa",
    file_type: Literal[
        "checkpoint", "torchscript"
    ] = "checkpoint",
    device: Literal["cuda", "cpu", "mps", "auto"] = "auto",
    **kwargs: Any,
)

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

Attributes:

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

References

SevenNet: https://doi.org/10.1021/acs.jctc.4c00190
SevenNet-MF: https://doi.org/10.1021/jacs.4c14455

Initialize a SevenNetCalculator instance with a specified model and calculation settings.

Parameters:

Name	Type	Description	Default
`model`	`str`	The name or the path of the SevenNet model to use. Defaults to '7net-mf-ompa'.	`'7net-omni'`
`modal`	`Literal['mpa', 'omat24']`	The fidelity of the model to use. Defaults to 'mpa'.	`'mpa'`
`file_type`	`Literal['checkpoint', 'torchscript']`	The format of the model file. Defaults to 'checkpoint'.	`'checkpoint'`
`device`	`Literal['cuda', 'cpu', 'mps', 'auto']`	The device to use for calculations. Defaults to "auto".	`'auto'`
`**kwargs`	`Any`	Additional keyword arguments passed to the `BaseCalculator` and `BaseMDCalculator` constructors.	`{}`

Example

sevennet_calculator = SevenNetCalculator(model="SevenNet-0", device="cuda")

Note

The remaining values for the arguments are set to the default values for the SevenNet potential.

calculator ¶

calculator() -> Calculator

Lazily builds and returns the ASE Calculator object for the SevenNet potential.

Returns:

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