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ChemEnv: a fast and robust coordination environment identification tool

Coordination or local environments have been used to describe, analyze and understand crystal structures for more than a century. Here, a new tool called ChemEnv, which can identify coordination environments in a fast and robust manner, is presented. In contrast to previous tools, the assessment of...

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Autores principales: Waroquiers, David, George, Janine, Horton, Matthew, Schenk, Stephan, Persson, Kristin A., Rignanese, Gian-Marco, Gonze, Xavier, Hautier, Geoffroy
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7412753/
https://www.ncbi.nlm.nih.gov/pubmed/32831287
http://dx.doi.org/10.1107/S2052520620007994
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author Waroquiers, David
George, Janine
Horton, Matthew
Schenk, Stephan
Persson, Kristin A.
Rignanese, Gian-Marco
Gonze, Xavier
Hautier, Geoffroy
author_facet Waroquiers, David
George, Janine
Horton, Matthew
Schenk, Stephan
Persson, Kristin A.
Rignanese, Gian-Marco
Gonze, Xavier
Hautier, Geoffroy
author_sort Waroquiers, David
collection PubMed
description Coordination or local environments have been used to describe, analyze and understand crystal structures for more than a century. Here, a new tool called ChemEnv, which can identify coordination environments in a fast and robust manner, is presented. 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 also be used through a web app available on http://crystaltoolkit.org through the Materials Project.
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spelling pubmed-74127532020-08-17 ChemEnv: a fast and robust coordination environment identification tool Waroquiers, David George, Janine Horton, Matthew Schenk, Stephan Persson, Kristin A. Rignanese, Gian-Marco Gonze, Xavier Hautier, Geoffroy Acta Crystallogr B Struct Sci Cryst Eng Mater Research Papers Coordination or local environments have been used to describe, analyze and understand crystal structures for more than a century. Here, a new tool called ChemEnv, which can identify coordination environments in a fast and robust manner, is presented. 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 also be used through a web app available on http://crystaltoolkit.org through the Materials Project. International Union of Crystallography 2020-07-21 /pmc/articles/PMC7412753/ /pubmed/32831287 http://dx.doi.org/10.1107/S2052520620007994 Text en © David Waroquiers et al. 2020 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Papers
Waroquiers, David
George, Janine
Horton, Matthew
Schenk, Stephan
Persson, Kristin A.
Rignanese, Gian-Marco
Gonze, Xavier
Hautier, Geoffroy
ChemEnv: a fast and robust coordination environment identification tool
title ChemEnv: a fast and robust coordination environment identification tool
title_full ChemEnv: a fast and robust coordination environment identification tool
title_fullStr ChemEnv: a fast and robust coordination environment identification tool
title_full_unstemmed ChemEnv: a fast and robust coordination environment identification tool
title_short ChemEnv: a fast and robust coordination environment identification tool
title_sort chemenv: a fast and robust coordination environment identification tool
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7412753/
https://www.ncbi.nlm.nih.gov/pubmed/32831287
http://dx.doi.org/10.1107/S2052520620007994
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