KIM-based Learning-Integrated Fitting Framework (KLIFF)

KLIFF is an interatomic potential fitting package that can be used to fit physics-motivated (PM) potentials, as well as machine learning potentials such as the neural network (NN) models.

Documentation at: https://kliff.readthedocs.io

Why you want to use KLIFF (or not use it)

• Interacting seamlessly with KIM, the fitted model can be readily used in simulation codes such as LAMMPS and ASE via the KIM API
• Creating mixed PM and NN models
• High level API, fitting with a few lines of codes
• Low level API for creating complex NN models
• Parallel execution
• PyTorch backend for NN