.. GAP documentation master file, created by sphinx-quickstart on Mon Oct 7 15:10:11 2019. You can adapt this file completely to your liking, but it should at least contain the root `toctree` directive. ========================== GAP and SOAP documentation ========================== .. module:: gap 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 ======== .. toctree:: :maxdepth: 2 installation.rst gap_fit.rst tutorials.rst reference.rst data.rst accelerated-aimd.rst Indices and tables ================== * :ref:`genindex` * :ref:`modindex` * :ref:`search`