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Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface
Classical empirical potentials/force-fields (FF) provide atomistic insights into material phenomena through molecular dynamics and Monte Carlo simulations. Despite their wide applicability, a systematic evaluation of materials properties using such potentials and, especially, an easy-to-use user-int...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5283064/ https://www.ncbi.nlm.nih.gov/pubmed/28140407 http://dx.doi.org/10.1038/sdata.2016.125 |
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author | Choudhary, Kamal Congo, Faical Yannick P. Liang, Tao Becker, Chandler Hennig, Richard G. Tavazza, Francesca |
author_facet | Choudhary, Kamal Congo, Faical Yannick P. Liang, Tao Becker, Chandler Hennig, Richard G. Tavazza, Francesca |
author_sort | Choudhary, Kamal |
collection | PubMed |
description | Classical empirical potentials/force-fields (FF) provide atomistic insights into material phenomena through molecular dynamics and Monte Carlo simulations. Despite their wide applicability, a systematic evaluation of materials properties using such potentials and, especially, an easy-to-use user-interface for their comparison is still lacking. To address this deficiency, we computed energetics and elastic properties of variety of materials such as metals and ceramics using a wide range of empirical potentials and compared them to density functional theory (DFT) as well as to experimental data, where available. The database currently consists of 3248 entries including energetics and elastic property calculations, and it is still increasing. We also include computational tools for convex-hull plots for DFT and FF calculations. The data covers 1471 materials and 116 force-fields. In addition, both the complete database and the software coding used in the process have been released for public use online (presently at http://www.ctcms.nist.gov/∼knc6/periodic.html) in a user-friendly way designed to enable further material design and discovery. |
format | Online Article Text |
id | pubmed-5283064 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | Nature Publishing Group |
record_format | MEDLINE/PubMed |
spelling | pubmed-52830642017-02-02 Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface Choudhary, Kamal Congo, Faical Yannick P. Liang, Tao Becker, Chandler Hennig, Richard G. Tavazza, Francesca Sci Data Data Descriptor Classical empirical potentials/force-fields (FF) provide atomistic insights into material phenomena through molecular dynamics and Monte Carlo simulations. Despite their wide applicability, a systematic evaluation of materials properties using such potentials and, especially, an easy-to-use user-interface for their comparison is still lacking. To address this deficiency, we computed energetics and elastic properties of variety of materials such as metals and ceramics using a wide range of empirical potentials and compared them to density functional theory (DFT) as well as to experimental data, where available. The database currently consists of 3248 entries including energetics and elastic property calculations, and it is still increasing. We also include computational tools for convex-hull plots for DFT and FF calculations. The data covers 1471 materials and 116 force-fields. In addition, both the complete database and the software coding used in the process have been released for public use online (presently at http://www.ctcms.nist.gov/∼knc6/periodic.html) in a user-friendly way designed to enable further material design and discovery. Nature Publishing Group 2017-01-31 /pmc/articles/PMC5283064/ /pubmed/28140407 http://dx.doi.org/10.1038/sdata.2016.125 Text en Copyright © 2017, The Author(s) http://creativecommons.org/licenses/by/4.0 This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0 Metadata associated with this Data Descriptor is available at http://www.nature.com/sdata/ and is released under the CC0 waiver to maximize reuse. |
spellingShingle | Data Descriptor Choudhary, Kamal Congo, Faical Yannick P. Liang, Tao Becker, Chandler Hennig, Richard G. Tavazza, Francesca Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface |
title | Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface |
title_full | Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface |
title_fullStr | Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface |
title_full_unstemmed | Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface |
title_short | Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface |
title_sort | evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface |
topic | Data Descriptor |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5283064/ https://www.ncbi.nlm.nih.gov/pubmed/28140407 http://dx.doi.org/10.1038/sdata.2016.125 |
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