GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
☆221Apr 26, 2023Updated 3 years ago
Alternatives and similar repositories for gemnet_pytorch
Users that are interested in gemnet_pytorch are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆356Oct 3, 2023Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Apr 26, 2023Updated 3 years ago
- Neural Network Force Field based on PyTorch☆292Feb 10, 2026Updated 4 months ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆933Jun 26, 2026Updated last week
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆283Feb 11, 2025Updated last year
- FAIR Chemistry's library of machine learning methods for chemistry☆2,169Jun 27, 2026Updated last week
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆345Apr 10, 2026Updated 2 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆87May 6, 2022Updated 4 years ago
- A modular framework for neural networks with Euclidean symmetry☆1,267Feb 13, 2026Updated 4 months ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆327Aug 25, 2025Updated 10 months ago
- Training neural network potentials☆478Mar 31, 2026Updated 3 months ago
- E(3) Steerable Graph Neural Network☆128Feb 10, 2023Updated 3 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆114Oct 30, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- SchNetPack - Deep Neural Networks for Atomistic Systems☆934Jun 9, 2026Updated 3 weeks ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,259Jun 10, 2026Updated 3 weeks ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆53May 4, 2026Updated 2 months ago
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆558Apr 27, 2023Updated 3 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 9 months ago
- A collection of QM data for training potential functions☆198Feb 25, 2026Updated 4 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆21Aug 30, 2022Updated 3 years ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆371Aug 14, 2024Updated last year
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆548Jun 24, 2026Updated last week
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Code for training PhysNet models☆117Oct 16, 2022Updated 3 years ago
- jax library for E3 Equivariant Neural Networks☆230Apr 1, 2026Updated 3 months ago
- Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials☆488May 29, 2026Updated last month
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆711Apr 21, 2026Updated 2 months ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆331Apr 7, 2025Updated last year
- ☆12Dec 15, 2023Updated 2 years ago
- SchNet - a deep learning architecture for quantum chemistry☆299Sep 4, 2018Updated 7 years ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- Graph deep learning library for materials☆555Jun 26, 2026Updated last week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Pytorch differentiable molecular dynamics☆187Sep 5, 2022Updated 3 years ago
- ☆35Feb 12, 2025Updated last year
- Active Learning for Machine Learning Potentials☆69Jun 20, 2026Updated 2 weeks ago
- ☆25Nov 1, 2024Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 2 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 6 months ago
- ☆538Feb 23, 2022Updated 4 years ago