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Local Structure Order Parameters and Site Fingerprints for Quantification of Coordination Environment and Crystal Structure Similarity

submitted on 02.05.2019, 08:32 and posted on 03.05.2019, 15:53 by Nils Zimmermann, Anubhav Jain
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 rotationally symmetric (e.g., tetrahedron) as well as asymmetric local coordination environments (e.g., 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.


U. S. Department of Energy (DOE) Basic Energy Sciences (BES) program—the Materials Project—under Grant No. KC23MP

National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U. S. Department of Energy under Contract No. DEAC02-05CH11231

Lawrence Berkeley National Laboratory is funded by the DOE under award DE-AC02-05CH11231


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Lawrence Berkeley National Laboratory



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Declaration of Conflict of Interest

No conflict of interest