# vldgroup/graph-pes

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126 stars · 14 forks · Python · MIT

## Links

- GitHub: https://github.com/vldgroup/graph-pes
- Homepage: https://vldgroup.github.io/graph-pes/
- awesome-repositories: https://awesome-repositories.com/repository/vldgroup-graph-pes.md

## Description

graph-pes is a framework built to accelerate the development of machine-learned potential energy surface (PES) models that act on graph representations of atomic structures.

## Tags

### Part of an Awesome List

- [Interatomic Potentials](https://awesome-repositories.com/f/awesome-lists/ai/interatomic-potentials.md) — Graph-based machine learning models for potential energy surfaces.