Voronoi-Based Similarity Distances between Arbitrary Crystal Lattices

Mosca, Marco M ORCID: 0000-0002-1764-2814 and Kurlin, Vitaliy ORCID: 0000-0001-5328-5351 (2020) Voronoi-Based Similarity Distances between Arbitrary Crystal Lattices. CRYSTAL RESEARCH AND TECHNOLOGY, 55 (5). p. 1900197.

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Official URL: http://dx.doi.org/10.1002/crat.201900197

Abstract

<jats:title>Abstract</jats:title><jats:p>This paper develops a new continuous approach to a similarity between periodic lattices of ideal crystals. Quantifying a similarity between crystal structures is needed to substantially speed up the crystal structure prediction, because the prediction of many target properties of crystal structures is computationally slow and is essentially repeated for many nearly identical simulated structures. The proposed distances between arbitrary periodic lattices of crystal structures are invariant under all rigid motions, satisfy the metric axioms and continuity under atomic perturbations. The above properties make these distances ideal tools for clustering and visualizing large datasets of crystal structures. All the conclusions are rigorously proved and justified by experiments on real and simulated crystal structures.</jats:p>

Item Type:	Article
Uncontrolled Keywords:	crystal lattices, crystal structure prediction, similarity distances, Voronoi cells
Depositing User:	Symplectic Admin
Date Deposited:	03 Feb 2020 08:39
Last Modified:	18 Sep 2023 14:30
DOI:	10.1002/crat.201900197
Related URLs:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3073100