Welcome to ML-PEG’s documentation!

ML-PEG provides tools to perform and analyse calculations using machine learnt interatomic potentials (MLIPs), as well as facilitating training and fine-tuning of MLIPs.

Contents:

• User guide
  • Getting started
  • About ML-PEG
  • Benchmarks
• Developer guide
  • Getting started
  • Adding benchmarks
  • Adding categories
  • Adding new models
  • Running tests
• API documentation
  • Module contents

ML-PEG is released under the GNU General Public License version 3.

Indices and tables

• Index

• Module Index

• Search Page