Pot file

From TurboGAP
Jump to navigation Jump to search

pot_file points to the file containing the GAP definitions. This is usually (i.e., if it has been supplied as part of the TurboGAP official potentials) a file with *.gap extension inside a gap_files/ directory. This file contains the basic definitions of the GAP force field being used, with the fitting coefficients and sparse set descriptors (see GAP theory for details) contained in other files with the gap_files/ directory.

A GAP is generally made of several potential terms. In a *.gap file, each subGAP definition starts with gap_beg type and ends with gap_end, where type can be any of the following:

Reference list

  1. M.A. Caro. Optimizing many-body atomic descriptors for enhanced computational performance of machine learning based interatomic potentials. Phys. Rev. B 100, 024112 (2019).