Issue 10, 2020

Local structure order parameters and site fingerprints for quantification of coordination environment and crystal structure similarity

Abstract

Structure characterization and classification is frequently based on local environment information of all or selected atomic sites in the crystal structure. Therefore, reliable and robust procedures to find coordinated neighbors and to evaluate the resulting coordination pattern (e.g., tetrahedral, square planar) are critically important for both traditional and machine learning approaches that aim to exploit site or structure information for predicting materials properties. Here, we introduce new local structure order parameters (LoStOPs) that are specifically designed to rapidly detect highly symmetric local coordination environments (e.g., Platonic solids such as a tetrahedron or an octahedron) as well as less symmetric ones (e.g., Johnson solids such as a square pyramid). Furthermore, we introduce a Monte Carlo optimization approach to ensure that the different LoStOPs are comparable with each other. We then apply the new local environment descriptors to define site and structure fingerprints and to measure similarity between 61 known coordination environments and 40 commonly studied crystal structures, respectively. After extensive testing and optimization, we determine the most accurate structure similarity assessment procedure to compute all 2.45 billion structure similarities between each pair of the ≈70 000 materials that are currently present in the Materials Project database.

Graphical abstract: Local structure order parameters and site fingerprints for quantification of coordination environment and crystal structure similarity

Supplementary files

Article information

Article type
Paper
Submitted
24 sep 2019
Accepted
20 jan 2020
First published
07 feb 2020
This article is Open Access
Creative Commons BY license

RSC Adv., 2020,10, 6063-6081

Local structure order parameters and site fingerprints for quantification of coordination environment and crystal structure similarity

N. E. R. Zimmermann and A. Jain, RSC Adv., 2020, 10, 6063 DOI: 10.1039/C9RA07755C

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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