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ChemEnv : A Fast and Robust Coordination Environment Identification Tool

preprint
submitted on 28.11.2019 and posted on 17.12.2019 by David Waroquiers, Janine George, Matthew Horton, Stephan Schenk, Kristin Persson, Gian-Marco Rignanese, Xavier Gonze, Geoffroy Hautier
Coordination or local environments have been used to describe, analyze, and understand crystal structures for more than a century. Here, we present a new tool called ChemEnv, which can identify coordination environments in a fast and robust manner. In contrast to previous tools, the assessment of the coordination environments is not biased by small distortions of the crystal structure. Its robust and fast implementation enables the analysis of large databases of structures. The code is available open source within the pymatgen package and the software can as well be used through a web app available on http://crystaltoolkit.org through the Materials Project.

History

Email Address of Submitting Author

david.waroquiers@uclouvain.be

Institution

Université catholique de Louvain

Country

Belgium

ORCID For Submitting Author

0000-0001-8943-9762

Declaration of Conflict of Interest

No conflicts of interest

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Read the published paper

in Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials

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