A general-purpose machine-learning force field for bulk and nanostructured phosphorus
Atomistic simulations of phosphorus represent a challenge due to the element’s highly diverse allotropic structures. Here the authors propose a general-purpose machine-learning force field for elemental phosphorus, which can describe a broad range of relevant bulk and nanostructured allotropes.
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2020-10-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-020-19168-z |
| _version_ | 1818991276499927040 |
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| author | Volker L. Deringer Miguel A. Caro Gábor Csányi |
| author_facet | Volker L. Deringer Miguel A. Caro Gábor Csányi |
| author_sort | Volker L. Deringer |
| collection | DOAJ |
| description | Atomistic simulations of phosphorus represent a challenge due to the element’s highly diverse allotropic structures. Here the authors propose a general-purpose machine-learning force field for elemental phosphorus, which can describe a broad range of relevant bulk and nanostructured allotropes. |
| first_indexed | 2024-12-20T20:07:42Z |
| format | Article |
| id | doaj.art-7d1920e3b9eb483f990f704cafbd6cea |
| institution | Directory Open Access Journal |
| issn | 2041-1723 |
| language | English |
| last_indexed | 2024-12-20T20:07:42Z |
| publishDate | 2020-10-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Nature Communications |
| spelling | doaj.art-7d1920e3b9eb483f990f704cafbd6cea2022-12-21T19:27:54ZengNature PortfolioNature Communications2041-17232020-10-0111111110.1038/s41467-020-19168-zA general-purpose machine-learning force field for bulk and nanostructured phosphorusVolker L. Deringer0Miguel A. Caro1Gábor Csányi2Department of Chemistry, Inorganic Chemistry Laboratory, University of OxfordDepartment of Electrical Engineering and Automation, Aalto UniversityEngineering Laboratory, University of CambridgeAtomistic simulations of phosphorus represent a challenge due to the element’s highly diverse allotropic structures. Here the authors propose a general-purpose machine-learning force field for elemental phosphorus, which can describe a broad range of relevant bulk and nanostructured allotropes.https://doi.org/10.1038/s41467-020-19168-z |
| spellingShingle | Volker L. Deringer Miguel A. Caro Gábor Csányi A general-purpose machine-learning force field for bulk and nanostructured phosphorus Nature Communications |
| title | A general-purpose machine-learning force field for bulk and nanostructured phosphorus |
| title_full | A general-purpose machine-learning force field for bulk and nanostructured phosphorus |
| title_fullStr | A general-purpose machine-learning force field for bulk and nanostructured phosphorus |
| title_full_unstemmed | A general-purpose machine-learning force field for bulk and nanostructured phosphorus |
| title_short | A general-purpose machine-learning force field for bulk and nanostructured phosphorus |
| title_sort | general purpose machine learning force field for bulk and nanostructured phosphorus |
| url | https://doi.org/10.1038/s41467-020-19168-z |
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