psiflow
Interatomic potential development library
Interatomic potential development library
To install this package, run one of the following:
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.
Summary
Interatomic potential development library
Last Updated
Feb 14, 2024 at 06:28
License
MIT
Total Downloads
9.7K
Supported Platforms
GitHub Repository
https://github.com/molmod/psiflowDocumentation
https://molmod.github.io/psiflow