lobsterpy.featurize.utils

This package provides the modules for featurzing Lobster data ready for ML studies.

Functions

get_electronegativities	Get Allen electronegativities for a pair of atoms.
get_file_paths	Get file paths for LobsterPy featurizations, raise Exception if not all of requested paths exist.
get_reduced_mass	Compute reduced mass between a pair of atoms.
get_structure_path	Search iteratively for (unzipped / zipped) structure file.
sort_dict_by_value	Sort dictionary by values.

Classes

CoxxFingerprint	Represents a Coxx fingerprint.
POSCAR_WARNING	str(object='') -> str str(bytes_or_buffer[, encoding[, errors]]) -> str