CHGNet

Optional dependency

CHGNetCalculator requires the chgnet extra.

uvpip

uv add "materialsframework[chgnet]"

pip install "materialsframework[chgnet]"

CHGNetCalculator

CHGNetCalculator(
    model: str = "0.3.0",
    stress_weight: float = 1 / 160.21766208,
    include_magmoms: bool = False,
    on_isolated_atoms: Literal[
        "ignore", "warn", "error"
    ] = "warn",
    device: Literal["cpu", "cuda", "mps"] = "cpu",
    check_cuda_mem: bool = True,
    verbose: bool = False,
    **kwargs: Any,
)

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

Attributes:

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

References

• CHGNet: https://doi.org/10.1038/s42256-023-00716-3

Initializes the CHGNetCalculator with the specified model and calculation settings.

Parameters:

Name	Type	Description	Default
model	str	The CHGNet model to use. Defaults to "0.3.0".	'0.3.0'
stress_weight	float	Conversion factor for stress from GPa to eV/A^3. Defaults to 1 / 160.21766208.	1 / 160.21766208
include_magmoms	bool	Whether to include magnetic moments in the model. Defaults to False.	False
on_isolated_atoms	Literal['ignore', 'warn', 'error']	Behavior when isolated atoms are detected. Defaults to "warn".	'warn'
device	Literal['cpu', 'cuda', 'mps']	The device to use for calculations. Defaults to "cpu".	'cpu'
check_cuda_mem	bool	Whether to check CUDA memory before running calculations. Defaults to True.	True
verbose	bool	Whether to print verbose output during calculations. Defaults to False.	False
**kwargs	Any	Additional keyword arguments passed to the BaseCalculator and BaseMDCalculator constructors.	{}

Examples:

>>> chgnet_calculator = CHGNetCalculator(model="0.3.0", device="cuda", verbose=True)

Note

The remaining parameters for the CHGNet potential are set to their default values.

calculator

calculator() -> Calculator

Lazily builds the ASE Calculator object for the CHGNet potential, using device, check_cuda_mem, and stress_weight.

Returns:

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