G aussian approximation potentials: A brief tutorial introduction

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.

• LT
  Leverhulme Trust
• IN
  Isaac Newton Trust
• EA
  Engineering and Physical Sciences Research Council

  Award: EP/L014742/1