# molmod/psiflow

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142 stars · 16 forks · Python · MIT

## Links

- GitHub: https://github.com/molmod/psiflow
- Homepage: https://molmod.github.io/psiflow/
- awesome-repositories: https://awesome-repositories.com/repository/molmod-psiflow.md

## Description

Psiflow is a scalable molecular simulation engine for chemistry and materials science applications. It supports: - quantum mechanical calculations at various levels of theory (GGA and hybrid DFT, post-HF methods such as MP2 or RPA, and even coupled cluster; using CP2K|GPAW|ORCA) - trainable…

## Tags

### Part of an Awesome List

- [Molecular Dynamics](https://awesome-repositories.com/f/awesome-lists/data/molecular-dynamics.md) — Scalable framework for active-learning-driven molecular simulations.