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] [source]¶
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