ORNL / HydraGNN
Distributed PyTorch implementation of multi-headed graph convolutional neural networks
☆71Updated last week
Alternatives and similar repositories for HydraGNN:
Users that are interested in HydraGNN are comparing it to the libraries listed below
- Open MatSci ML Toolkit is a framework for prototyping and scaling out deep learning models for materials discovery supporting widely used…☆166Updated this week
- python library for atomistic machine learning☆73Updated 3 weeks ago
- Equivariant machine learning interatomic potentials in JAX.☆69Updated last year
- ☆44Updated 8 months ago
- Point Edge Transformer☆20Updated 3 months ago
- DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…☆54Updated 2 months ago
- Higher-order equivariant neural networks for charge density prediction in materials☆46Updated 3 months ago
- Computing representations for atomistic machine learning☆65Updated this week
- Higher order equivariant graph neural networks for 3D point clouds☆35Updated last year
- Jax / Haiku implementation of DimeNet++.☆18Updated 2 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆45Updated last year
- MESS: Modern Electronic Structure Simulations☆19Updated 4 months ago
- Official implementation of DeepDFT model☆70Updated last year
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆17Updated 5 months ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆105Updated 2 weeks ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated 11 months ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆192Updated last year
- A repository for implementing graph network models based on atomic structures.☆72Updated 6 months ago
- These are the slides associated with the GNN tutorial at the APS March Meeting☆20Updated last year
- ☆22Updated last year
- ☆37Updated 6 months ago
- A repo to finetune NNIPs by training on observables☆13Updated 10 months ago
- ☆12Updated last year
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆102Updated 3 months ago
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆40Updated 4 months ago
- A JAX library for Density Functional Theory.☆47Updated 9 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated last year
- ☆12Updated 9 months ago
- Data and code for graph neural network accelerated molecular dynamics☆39Updated 3 years ago