• License: MIT
• Home: https://molmod.github.io/psiflow
• Development: https://github.com/molmod/psiflow
• Documentation: https://molmod.github.io/psiflow
• 4000 total downloads
• Last upload: 7 months and 1 day ago

Description

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. Psiflow is designed as an end-to-end framework; it can orchestrate all computational components between an initial atomic structure and the final trained potential.