psiflow

Psiflow is a modular and scalable library for developing interatomic potentials. It uses Parsl to interface popular trainable interaction potentials with quantum chemistry software, and is designed to support computational workflows on hundreds or thousands of nodes.

Documentation | https://molmod.github.io/psiflow

Git repository | https://github.com/molmod/psiflow

How to cite | [1] S. Vandenhaute, M. Cools-Ceuppens, S. DeKeyser, T. Verstraelen, V. Van Speybroeck. Machine learning potentials for metal-organic frameworks using an incremental learning approach. npj Comput Mater , 9, 19 (2023). https://doi.org/10.1038/s41524-023-00969-x