M3GNet

Optional dependency

M3GNetCalculator requires the matgl extra.

uvpip

uv add "materialsframework[matgl]"

pip install "materialsframework[matgl]"

M3GNetCalculator

M3GNetCalculator(
    model: str = "M3GNet-PES-MatPES-r2SCAN-2025.2",
    state_attr: Tensor | None = None,
    stress_unit: Literal["eV/A3", "GPa"] = "GPa",
    stress_weight: float = 1.0,
    use_voigt: bool = False,
    **kwargs: Any,
)

Calculator for material property calculations and structure relaxation using the M3GNet potential.

Attributes:

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

References

• M3GNet: https://doi.org/10.1038/s43588-022-00349-3

Initializes the M3GNetCalculator with the specified model and calculation settings.

Parameters:

Name	Type	Description	Default
model	str	The M3GNet model to use. Defaults to "M3GNet-PES-MatPES-r2SCAN-2025.2".	'M3GNet-PES-MatPES-r2SCAN-2025.2'
state_attr	Tensor | None	State attributes to include in the potential energy calculation. This allows for additional model customization. Defaults to None.	None
stress_unit	Literal['eV/A3', 'GPa']	The unit for stress calculations. If set to "GPa", stress will be calculated in GPa.	'GPa'
stress_weight	float	Conversion factor from GPa to eV/ang^3. If set to 1.0, stress is calculated in GPa. Defaults to 1.0.	1.0
use_voigt	bool	Whether to use Voigt notation for stress. Defaults to False.	False
**kwargs	Any	Additional keyword arguments passed to the BaseCalculator and BaseMDCalculator constructors.	{}

Examples:

>>> m3gnet_calculator = M3GNetCalculator(model="M3GNet-MP-2021.2.8-PES")

Note

The remaining parameters for the M3GNet potential are set to their default values.

calculator

calculator() -> Calculator

Lazily builds the ASE Calculator object for the M3GNet potential, using state_attr and stress_weight.

Returns:

Name	Type	Description
Calculator	Calculator	The ASE Calculator object configured with the M3GNet potential.