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Gaussian approximation potentials: A brief tutorial introduction


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Authors

Bartõk, AP 
Csányi, G 

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, discussing a variety of descriptors, how to train the model on total energies and derivatives and the simultaneous use of multiple models. We also show a small example using QUIP, the software sandbox implementation of GAP that is available for non-commercial use.

Description

Keywords

ab initio, Atomic environments, Gaussian process, Interatomic potentials, Machine learning

Journal Title

International Journal of Quantum Chemistry

Conference Name

Journal ISSN

0020-7608
1097-461X

Volume Title

115

Publisher

John Wiley and Sons Inc.
Sponsorship
Engineering and Physical Sciences Research Council (EP/L014742/1)
A.P.B. is supported by a Leverhulme Early Career Fellowship and the Isaac Newton Trust. We would like to thank our referees for their comments during the revision process.