openkim / kliff

KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
https://kliff.readthedocs.io
GNU Lesser General Public License v2.1
34 stars 20 forks source link

KLIFF ML Branch #104

Closed ipcamit closed 1 year ago

ipcamit commented 1 year ago

Summary

Contains ML contributions to KLIFF. Contains several breaking changes.

TODO:

  1. Documentation
  2. UQ rewrite