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Gaussian approximation potentials : a brief tutorial introduction
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Bartók, Albert P. and Csányi, Gábor (2015) Gaussian approximation potentials : a brief tutorial introduction. International Journal of Quantum Chemistry, 115 (16). pp. 1051-1057. doi:10.1002/qua.24927 ISSN 0020-7608.
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Official URL: http://dx.doi.org/10.1002/qua.24927
Abstract
We present a swift walk‐through of our recent work that uses machine learning to fit interatomic potentials based on quantum mechanical data. We describe our Gaussian approximation potentials (GAP) framework, discuss a variety of descriptors, how to train the model on total energies and derivatives, and the simultaneous use of multiple models of different complexity. We also show a small example using QUIP, the software sandbox implementation of GAP that is available for noncommercial use. © 2015 Wiley Periodicals, Inc.
Item Type: | Journal Article | |||||||||
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Subjects: | Q Science > Q Science (General) Q Science > QA Mathematics > QA76 Electronic computers. Computer science. Computer software |
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Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering Faculty of Science, Engineering and Medicine > Science > Physics |
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Library of Congress Subject Headings (LCSH): | Machine learning, Gaussian processes | |||||||||
Journal or Publication Title: | International Journal of Quantum Chemistry | |||||||||
Publisher: | John Wiley & Sons | |||||||||
ISSN: | 0020-7608 | |||||||||
Official Date: | 15 August 2015 | |||||||||
Dates: |
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Volume: | 115 | |||||||||
Number: | 16 | |||||||||
Page Range: | pp. 1051-1057 | |||||||||
DOI: | 10.1002/qua.24927 | |||||||||
Status: | Peer Reviewed | |||||||||
Publication Status: | Published | |||||||||
Reuse Statement (publisher, data, author rights): | "This is the peer reviewed version of the following article: Bartók, A. P., Csányi, G. J. Quantum Chem. 2014, 115, 1051– 1057. which has been published in final form at http://dx.doi.org/10.1002/qua.24927. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions." | |||||||||
Access rights to Published version: | Restricted or Subscription Access | |||||||||
Description: | Erratum: Gaussian approximation potentials: A brief tutorial introduction |
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Date of first compliant deposit: | 5 March 2020 | |||||||||
Date of first compliant Open Access: | 10 March 2020 | |||||||||
RIOXX Funder/Project Grant: |
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