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Chemically Resolved Topological Coordinates Link Structural Dynamics and Configurational Thermodynamics

Pandey, Ayush Kumar et al.
arXiv (All) · Papers
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chemical-physicsmaterials-science
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
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