PosEGNN

Optional dependency

PosEGNNCalculator has no materialsframework extra or installable package on any public index. Clone the repository, add its module directory to PYTHONPATH, and install its undeclared runtime dependencies. See Non-Extra Calculators for details.

uvpip

git clone --depth 1 https://github.com/IBM/materials.git
export PYTHONPATH="$PWD/materials/models/pos_egnn:$PYTHONPATH"
uv pip install torch==2.9.1 --index-url https://download.pytorch.org/whl/cpu
uv pip install torch_geometric torch_nl==0.3
uv pip install torch_scatter torch_sparse -f https://data.pyg.org/whl/torch-2.9.1+cpu.html --reinstall

git clone --depth 1 https://github.com/IBM/materials.git
export PYTHONPATH="$PWD/materials/models/pos_egnn:$PYTHONPATH"
pip install torch==2.9.1 --index-url https://download.pytorch.org/whl/cpu
pip install torch_geometric torch_nl==0.3
pip install torch_scatter torch_sparse -f https://data.pyg.org/whl/torch-2.9.1+cpu.html --force-reinstall

PosEGNNCalculator

PosEGNNCalculator(
    model: str,
    device: Literal["cuda", "cpu", "mps"] = "cpu",
    compute_stress: bool = True,
    **kwargs: Any,
)

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

Attributes:

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

References

• POS-EGNN: https://github.com/ibm/materials

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

Parameters:

Name	Type	Description	Default
model	str	The name or the path of the PosEGNN model to use.	required
device	Literal['cuda', 'cpu', 'mps']	The device to use for calculations. Defaults to "cpu".	'cpu'
compute_stress	bool	Whether to compute stress. Defaults to True.	True
**kwargs	Any	Additional keyword arguments passed to the BaseCalculator and BaseMDCalculator constructors.	{}

Note

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

calculator

calculator() -> Calculator

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

Returns:

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