AFLOW-XtalFinder: a reliable choice to identify crystalline prototype

Abstract The accelerated growth rate of repository entries in crystallographic databases makes it arduous to identify and classify their prototype structures. The open-source AFLOW-XtalFinder package was developed to solve this problem. It symbolically maps structures into standard designations foll...

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Autores principales:	David Hicks, Cormac Toher, Denise C. Ford, Frisco Rose, Carlo De Santo, Ohad Levy, Michael J. Mehl, Stefano Curtarolo
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/d8001da29b72409fb3015c4384d78227
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spelling	oai:doaj.org-article:d8001da29b72409fb3015c4384d782272021-12-02T14:10:59ZAFLOW-XtalFinder: a reliable choice to identify crystalline prototype10.1038/s41524-020-00483-42057-3960https://doaj.org/article/d8001da29b72409fb3015c4384d782272021-02-01T00:00:00Zhttps://doi.org/10.1038/s41524-020-00483-4https://doaj.org/toc/2057-3960Abstract The accelerated growth rate of repository entries in crystallographic databases makes it arduous to identify and classify their prototype structures. The open-source AFLOW-XtalFinder package was developed to solve this problem. It symbolically maps structures into standard designations following the AFLOW Prototype Encyclopedia and calculates the internal degrees of freedom consistent with the International Tables for Crystallography. To ensure uniqueness, structures are analyzed and compared via symmetry, local atomic geometries, and crystal mapping techniques, simultaneously grouping them by similarity. The software (i) distinguishes distinct crystal prototypes and atom decorations, (ii) determines equivalent spin configurations, (iii) reveals compounds with similar properties, and (iv) guides the discovery of unexplored materials. The operations are accessible through a Python module ready for workflows, and through command line syntax. All the 4+ million compounds in the AFLOW.org repositories are mapped to their ideal prototype, allowing users to search database entries via symbolic structure-type. Furthermore, 15,000 unique structures — sorted by prevalence — are extracted from the AFLOW-ICSD catalog to serve as future prototypes in the Encyclopedia.David HicksCormac ToherDenise C. FordFrisco RoseCarlo De SantoOhad LevyMichael J. MehlStefano CurtaroloNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-20 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 David Hicks Cormac Toher Denise C. Ford Frisco Rose Carlo De Santo Ohad Levy Michael J. Mehl Stefano Curtarolo AFLOW-XtalFinder: a reliable choice to identify crystalline prototype
description	Abstract The accelerated growth rate of repository entries in crystallographic databases makes it arduous to identify and classify their prototype structures. The open-source AFLOW-XtalFinder package was developed to solve this problem. It symbolically maps structures into standard designations following the AFLOW Prototype Encyclopedia and calculates the internal degrees of freedom consistent with the International Tables for Crystallography. To ensure uniqueness, structures are analyzed and compared via symmetry, local atomic geometries, and crystal mapping techniques, simultaneously grouping them by similarity. The software (i) distinguishes distinct crystal prototypes and atom decorations, (ii) determines equivalent spin configurations, (iii) reveals compounds with similar properties, and (iv) guides the discovery of unexplored materials. The operations are accessible through a Python module ready for workflows, and through command line syntax. All the 4+ million compounds in the AFLOW.org repositories are mapped to their ideal prototype, allowing users to search database entries via symbolic structure-type. Furthermore, 15,000 unique structures — sorted by prevalence — are extracted from the AFLOW-ICSD catalog to serve as future prototypes in the Encyclopedia.
format	article
author	David Hicks Cormac Toher Denise C. Ford Frisco Rose Carlo De Santo Ohad Levy Michael J. Mehl Stefano Curtarolo
author_facet	David Hicks Cormac Toher Denise C. Ford Frisco Rose Carlo De Santo Ohad Levy Michael J. Mehl Stefano Curtarolo
author_sort	David Hicks
title	AFLOW-XtalFinder: a reliable choice to identify crystalline prototype
title_short	AFLOW-XtalFinder: a reliable choice to identify crystalline prototype
title_full	AFLOW-XtalFinder: a reliable choice to identify crystalline prototype
title_fullStr	AFLOW-XtalFinder: a reliable choice to identify crystalline prototype
title_full_unstemmed	AFLOW-XtalFinder: a reliable choice to identify crystalline prototype
title_sort	aflow-xtalfinder: a reliable choice to identify crystalline prototype
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/d8001da29b72409fb3015c4384d78227
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AFLOW-XtalFinder: a reliable choice to identify crystalline prototype

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