lobsterpy.featurize.core

lobsterpy.featurize.core#

This module defines classes to featurize Lobster data ready to be used for ML studies.

Functions

FeaturizeCharges

Class to compute Ionicity from CHARGE.lobster data.

Classes

FeaturizeCOXX

Class to featurize COHPCAR, COBICAR or COOPCAR data.

FeaturizeDoscar

Class to compute DOS moments and fingerprints from DOSCAR.lobster / DOSCAR.LSO.lobster.

FeaturizeIcoxxlist

Class to Featurize ICOXXLIST.lobster as Bond weighted distribution function (BWDF).

FeaturizeLobsterpy

Class to featurize lobsterpy data.