Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 147, Issue 11, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4998408
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Funding
- NCCR MARVEL - Swiss National Science Foundation
- European Union [ERC-2014-AdG-670227/VARMET]
- Swiss National Supercomputing Center (CSCS) [mr3]
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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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