RDF for all pair of atoms in a structure

alex · November 18, 2019, 10:54pm

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.

Nitin

alex · November 20, 2019, 1:32am

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.

See: https://github.com/materialsproject/mpmorph/blob/43369d7d6beaf590fb9819821919f9ed43d0ca2e/mpmorph/analysis/structural_analysis.py#L438