GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
☆216Apr 26, 2023Updated 2 years ago
Alternatives and similar repositories for gemnet_pytorch
Users that are interested in gemnet_pytorch are comparing it to the libraries listed below
Sorting:
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆352Oct 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 2 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 2 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆868Feb 25, 2026Updated last week
- Neural Network Force Field based on PyTorch☆285Feb 10, 2026Updated 3 weeks ago
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆270Feb 11, 2025Updated last year
- E(3) Steerable Graph Neural Network☆126Feb 10, 2023Updated 3 years ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆299Aug 25, 2025Updated 6 months ago
- Training neural network potentials☆468Feb 25, 2026Updated last week
- FAIR Chemistry's library of machine learning methods for chemistry☆1,953Feb 25, 2026Updated last week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆85May 6, 2022Updated 3 years ago
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆323Feb 11, 2025Updated last year
- SchNetPack - Deep Neural Networks for Atomistic Systems☆910Feb 22, 2026Updated last week
- A modular framework for neural networks with Euclidean symmetry☆1,221Feb 13, 2026Updated 2 weeks ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,064Feb 23, 2026Updated last week
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆551Apr 27, 2023Updated 2 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆59Sep 26, 2025Updated 5 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- A collection of QM data for training potential functions☆190Feb 25, 2026Updated last week
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆20Aug 30, 2022Updated 3 years ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆540Jan 29, 2026Updated last month
- Active Learning for Machine Learning Potentials☆66Feb 3, 2026Updated last month
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆361Aug 14, 2024Updated last year
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆463Feb 23, 2026Updated last week
- jax library for E3 Equivariant Neural Networks☆224Aug 25, 2025Updated 6 months ago
- ☆11Dec 15, 2023Updated 2 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆686Jan 7, 2026Updated last month
- ☆524Feb 23, 2022Updated 4 years ago
- Code for training PhysNet models☆113Oct 16, 2022Updated 3 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆210Sep 20, 2022Updated 3 years ago
- OpenMM plugin to define forces with neural networks☆220Feb 24, 2025Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Feb 25, 2026Updated last week
- Pytorch differentiable molecular dynamics☆184Sep 5, 2022Updated 3 years ago
- SchNet - a deep learning architecture for quantum chemistry☆284Sep 4, 2018Updated 7 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆53Jun 13, 2023Updated 2 years ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆311Apr 7, 2025Updated 10 months ago
- ☆34Feb 12, 2025Updated last year
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆448Feb 14, 2026Updated 2 weeks ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year