sGDML
1.0.0

GETTING STARTED:

  • Installation
  • Benchmark datasets
  • Pre-trained models

USAGE:

  • Data preparation
  • Force field reconstruction
  • Force field query
  • Applications

SOURCE DOCUMENTATION:

  • Command-line interface
  • Python API
sGDML
  • Docs »
  • Overview: module code

All modules for which code is available

  • sgdml.intf.ase_calc
  • sgdml.predict
  • sgdml.solvers.analytic
  • sgdml.solvers.iterative
  • sgdml.train
  • sgdml.utils.desc
  • sgdml.utils.io
  • sgdml.utils.perm
  • sgdml.utils.ui