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ChemEnv : A Fast and Robust Coordination Environment Identification Tool

submitted on 28.11.2019, 08:51 and posted on 17.12.2019, 18:11 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 through the Materials Project.


Email Address of Submitting Author


Université catholique de Louvain



ORCID For Submitting Author


Declaration of Conflict of Interest

No conflicts of interest


Read the published paper

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