Entropy based fingerprint for local crystalline order

PM Piaggi and M Parrinello, JOURNAL OF CHEMICAL PHYSICS, 147, 114112 (2017).

DOI: 10.1063/1.4998408

We introduce a new fingerprint that allows distinguishing between liquid-like and solid-like atomic environments. This fingerprint is based on an approximate expression for the entropy projected on individual atoms. When combined with local enthalpy, this fingerprint acquires an even finer resolution and it is capable of discriminating between different crystal structures. Published by AIP Publishing.

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