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