megnet.utils.data module

Data utitlities

get_graphs_within_cutoff(structure: Union[pymatgen.core.structure.Structure, pymatgen.core.structure.Molecule], cutoff: float = 5.0, numerical_tol: float = 1e-08) → Tuple[numpy.ndarray, numpy.ndarray, numpy.ndarray, numpy.ndarray]

Get graph representations from structure within cutoff :param structure: :type structure: pymatgen Structure or molecule :param cutoff: cutoff radius :type cutoff: float :param numerical_tol: numerical tolerance :type numerical_tol: float

Returns

center_indices, neighbor_indices, images, distances