Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon

Abstract The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant C++ code PACE that is suitable for use in large-scale atomistic simulations. We briefly review the atomic clust...

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Autores principales:	Yury Lysogorskiy, Cas van der Oord, Anton Bochkarev, Sarath Menon, Matteo Rinaldi, Thomas Hammerschmidt, Matous Mrovec, Aidan Thompson, Gábor Csányi, Christoph Ortner, Ralf Drautz
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/25908a8b3fc04c8db620fcefae87ad11
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spelling	oai:doaj.org-article:25908a8b3fc04c8db620fcefae87ad112021-12-02T14:34:01ZPerformant implementation of the atomic cluster expansion (PACE) and application to copper and silicon10.1038/s41524-021-00559-92057-3960https://doaj.org/article/25908a8b3fc04c8db620fcefae87ad112021-06-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00559-9https://doaj.org/toc/2057-3960Abstract The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant C++ code PACE that is suitable for use in large-scale atomistic simulations. We briefly review the atomic cluster expansion and give detailed expressions for energies and forces as well as efficient algorithms for their evaluation. We demonstrate that the atomic cluster expansion as implemented in PACE shifts a previously established Pareto front for machine learning interatomic potentials toward faster and more accurate calculations. Moreover, general purpose parameterizations are presented for copper and silicon and evaluated in detail. We show that the Cu and Si potentials significantly improve on the best available potentials for highly accurate large-scale atomistic simulations.Yury LysogorskiyCas van der OordAnton BochkarevSarath MenonMatteo RinaldiThomas HammerschmidtMatous MrovecAidan ThompsonGábor CsányiChristoph OrtnerRalf DrautzNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-12 (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 Yury Lysogorskiy Cas van der Oord Anton Bochkarev Sarath Menon Matteo Rinaldi Thomas Hammerschmidt Matous Mrovec Aidan Thompson Gábor Csányi Christoph Ortner Ralf Drautz Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon
description	Abstract The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant C++ code PACE that is suitable for use in large-scale atomistic simulations. We briefly review the atomic cluster expansion and give detailed expressions for energies and forces as well as efficient algorithms for their evaluation. We demonstrate that the atomic cluster expansion as implemented in PACE shifts a previously established Pareto front for machine learning interatomic potentials toward faster and more accurate calculations. Moreover, general purpose parameterizations are presented for copper and silicon and evaluated in detail. We show that the Cu and Si potentials significantly improve on the best available potentials for highly accurate large-scale atomistic simulations.
format	article
author	Yury Lysogorskiy Cas van der Oord Anton Bochkarev Sarath Menon Matteo Rinaldi Thomas Hammerschmidt Matous Mrovec Aidan Thompson Gábor Csányi Christoph Ortner Ralf Drautz
author_facet	Yury Lysogorskiy Cas van der Oord Anton Bochkarev Sarath Menon Matteo Rinaldi Thomas Hammerschmidt Matous Mrovec Aidan Thompson Gábor Csányi Christoph Ortner Ralf Drautz
author_sort	Yury Lysogorskiy
title	Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon
title_short	Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon
title_full	Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon
title_fullStr	Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon
title_full_unstemmed	Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon
title_sort	performant implementation of the atomic cluster expansion (pace) and application to copper and silicon
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/25908a8b3fc04c8db620fcefae87ad11
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Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon

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