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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...
Autores principales: | , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2020
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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. |
format | Online Article Text |
id | pubmed-7412753 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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