Preprint
Aug 2026
Chemically Resolved Topological Coordinates Link Structural Dynamics and Configurational Thermodynamics
Atomic coordinates specify a structure, but they do not reveal how chemical connectivity across several length scales relates to atomic motion and configurational energy ordering. We formulate chemically directed persistent homology at four resolutions---complete networks, individual sites, spatial fields, and substitu...
Ayush Kumar Pandey, A. Tewari
· 0 citations