Gaussian approximation potentials: A brief tutorial introduction

Bartõk, AP and Csányi, G (2015) Gaussian approximation potentials: A brief tutorial introduction. International Journal of Quantum Chemistry, 115. pp. 1051-1057. ISSN 0020-7608

Abstract

© 2015 Wiley Periodicals, Inc. 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.