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Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective
The role of dynamical (or Born effective) charges in classification of octet AB-type binary compounds between four-fold (zincblende/wurtzite crystal structures) and six-fold (rocksalt crystal structure) coordinated systems is discussed. We show that the difference in the dynamical charges of the fou...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4668360/ https://www.ncbi.nlm.nih.gov/pubmed/26631979 http://dx.doi.org/10.1038/srep17504 |
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author | Pilania, G. Gubernatis, J. E. Lookman, T. |
author_facet | Pilania, G. Gubernatis, J. E. Lookman, T. |
author_sort | Pilania, G. |
collection | PubMed |
description | The role of dynamical (or Born effective) charges in classification of octet AB-type binary compounds between four-fold (zincblende/wurtzite crystal structures) and six-fold (rocksalt crystal structure) coordinated systems is discussed. We show that the difference in the dynamical charges of the fourfold and sixfold coordinated structures, in combination with Harrison’s polarity, serves as an excellent feature to classify the coordination of 82 sp–bonded binary octet compounds. We use a support vector machine classifier to estimate the average classification accuracy and the associated variance in our model where a decision boundary is learned in a supervised manner. Finally, we compare the out-of-sample classification accuracy achieved by our feature pair with those reported previously. |
format | Online Article Text |
id | pubmed-4668360 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | Nature Publishing Group |
record_format | MEDLINE/PubMed |
spelling | pubmed-46683602015-12-09 Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective Pilania, G. Gubernatis, J. E. Lookman, T. Sci Rep Article The role of dynamical (or Born effective) charges in classification of octet AB-type binary compounds between four-fold (zincblende/wurtzite crystal structures) and six-fold (rocksalt crystal structure) coordinated systems is discussed. We show that the difference in the dynamical charges of the fourfold and sixfold coordinated structures, in combination with Harrison’s polarity, serves as an excellent feature to classify the coordination of 82 sp–bonded binary octet compounds. We use a support vector machine classifier to estimate the average classification accuracy and the associated variance in our model where a decision boundary is learned in a supervised manner. Finally, we compare the out-of-sample classification accuracy achieved by our feature pair with those reported previously. Nature Publishing Group 2015-12-03 /pmc/articles/PMC4668360/ /pubmed/26631979 http://dx.doi.org/10.1038/srep17504 Text en Copyright © 2015, Macmillan Publishers Limited 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/ |
spellingShingle | Article Pilania, G. Gubernatis, J. E. Lookman, T. Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective |
title | Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective |
title_full | Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective |
title_fullStr | Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective |
title_full_unstemmed | Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective |
title_short | Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective |
title_sort | classification of octet ab-type binary compounds using dynamical charges: a materials informatics perspective |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4668360/ https://www.ncbi.nlm.nih.gov/pubmed/26631979 http://dx.doi.org/10.1038/srep17504 |
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