GAP and SOAP documentation

These are the documentation pages for Gaussian Approximation Potential (GAP) code. GAP is a plugin for QUIP, which is a set of molecular simulation tools. QUIP itself can be used as a plugin to LAMMPS or called from ASE.

The purpose of the GAP code is to fit interatomic potentials and then use them for molecular simulation.

If you use the GAP code, please cite the original GAP paper:

“The Accuracy of Quantum Mechanics, without the Electrons”, Albert P. Bartók, Mike C. Payne, Risi Kondor, and Gábor Csányi. Phys. Rev. Lett. 104, 136403 (2010)

If you use the SOAP descriptor or kernel, please cite:

“On representing chemical environments”, Albert P. Bartók, Risi Kondor, and Gábor Csányi, Physical Review B 87, 184115 (2013)

For a general review of using SOAP and GAP for materials modelling, start here:

“Gaussian Process Regression for Materials and Molecules”, Volker L. Deringer, Albert P. Bartók, Noam Bernstein, David M. Wilkins, Michele Ceriotti, and Gábor Csányi, Chem. Rev. 2021, 121, 16, 10073–10141 (2021)

Contents

• Installation of QUIP, quippy and GAP
• The gap_fit program
  • Data
  • cutoff
  • Command line example
  • Command line options
  • GAP options
  • Running with MPI
• Tutorials
  • Using QUIP potentials with Atomic Simulation Environment
  • Computing descriptors from python
  • Training a GAP model
  • The SOAP descriptor, Gaussian Approximation Potentials (GAP) and machine-learning of force fields
• SOAP and GAP reference
  • SOAP vectors
• GAP models and databases
• Acceleration of Ab-initio MD with On-the-Fly GAP Models
  • Getting started & Usage
  • Examples
  • Program structures and design
  • Extendability & Development

Indices and tables

• Index

• Module Index

• Search Page