Can the ‘RadialDistributionFunction’ be used such that it generates RDF for different pairs of atoms? For example, in a Li2O2 structure ( say we have a POSCAR), can ‘RadialDistributionFunction’ generate RDF for Li-O, Li-Li and O-O separately? Thanks.
This isn’t currently possible using the RDF featurizer in matminer.
You can try the mpmorph package which also implements a radial distribution function capability.