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Entropy based fingerprint for local crystalline order (1707.09892v1)
Published 31 Jul 2017 in cond-mat.mtrl-sci and cond-mat.stat-mech
Abstract: 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 a local enthalpy, this fingerprint acquires an even finer resolution and it is capable of discriminating between different crystal structures.
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