DeePMD

Optional dependency

DeePMDCalculator requires the deepmd extra.

uvpip

uv add "materialsframework[deepmd]"

pip install "materialsframework[deepmd]"

DeePMDCalculator

DeePMDCalculator(model: str | Path, **kwargs: Any)

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

Attributes:

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

References

• DeePMD-kit: https://doi.org/10.1016/j.cpc.2018.03.016
• DeePMD-kit v2: https://doi.org/10.1063/5.0155600
• DeePMD-kit v3: https://doi.org/10.48550/arXiv.2502.19161

Initializes the DeePMDCalculator with the specified model and calculation settings.

Parameters:

Name	Type	Description	Default
model	str | Path	The path to the DeePMD model file.	required
**kwargs	Any	Additional keyword arguments passed to the BaseCalculator and BaseMDCalculator constructors.	{}

calculator

calculator() -> Calculator

Lazily builds the ASE Calculator object for the DeePMD potential, using the settings from initialization.

Returns:

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