MaxH1996 / PaiNN-in-PyG
Implementing PaiNN in Pytorch Geometric
☆13Updated 3 years ago
Alternatives and similar repositories for PaiNN-in-PyG:
Users that are interested in PaiNN-in-PyG are comparing it to the libraries listed below
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆16Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆29Updated 3 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆40Updated last month
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆25Updated last year