A fingerprint based metric for measuring similarities of crystalline structures

Zhu, Li; Amsler, Maximilian; Fuhrer, Tobias; Schaefer, Bastian; Faraji, Somayeh; Rostami, Samare; Ghasemi, S. Alireza; Sadeghi, Ali; Grauzinyte, Migle; Wolverton, Chris; Goedecker, Stefan

doi:10.1063/1.4940026

Title: A fingerprint based metric for measuring similarities of crystalline structures

Journal Article · Thu Jan 21 00:00:00 EST 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4940026· OSTI ID:1469171

Zhu, Li ^[1]; Amsler, Maximilian ^[2]; Fuhrer, Tobias ^[1]; Schaefer, Bastian ^[1]; Faraji, Somayeh ^[3]; Rostami, Samare ^[3]; Ghasemi, S. Alireza ^[3];

^[4]; Grauzinyte, Migle ^[1]; Wolverton, Chris ^[5]; Goedecker, Stefan ^[1]

Univ. of Basel (Switzerland). Dept. of Physics
Univ. of Basel (Switzerland). Dept. of Physics; Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering
Inst. for Advanced Studies in Basic Sciences, Zanjan (Iran)
Shahid Beheshti Univ., Tehran (Iran). Physics Dept.
Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering

Measuring similarities/dissimilarities between atomic structures is important for the exploration of potential energy landscapes. However, the cell vectors together with the coordinates of the atoms, which are generally used to describe periodic systems, are quantities not directly suitable as fingerprints to distinguish structures. In this paper, based on a characterization of the local environment of all atoms in a cell, we introduce crystal fingerprints that can be calculated easily and define configurational distances between crystalline structures that satisfy the mathematical properties of a metric. This distance between two configurations is a measure of their similarity/dissimilarity and it allows in particular to distinguish structures. Finally, the new method can be a useful tool within various energy landscape exploration schemes, such as minima hopping, random search, swarm intelligence algorithms, and high-throughput screenings.

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Research Organization:: Northwestern Univ., Evanston, IL (United States); Univ. of Basel (Switzerland)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Swiss National Science Foundation (SNSF)

Grant/Contract Number:: FG02-07ER46433; AC02-05CH11231

OSTI ID:: 1469171

Alternate ID(s):: OSTI ID: 1235591

Journal Information:: Journal of Chemical Physics, Vol. 144, Issue 3; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 83 works

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