Training neural network potentials
☆471Mar 31, 2026Updated last week
Alternatives and similar repositories for torchmd-net
Users that are interested in torchmd-net are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆696Jan 7, 2026Updated 3 months ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆890Mar 25, 2026Updated 2 weeks ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆914Apr 2, 2026Updated last week
- Neural Network Force Field based on PyTorch☆289Feb 10, 2026Updated 2 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆91Jan 27, 2025Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- OpenMM plugin to define forces with neural networks☆220Feb 24, 2025Updated last year
- A modular framework for neural networks with Euclidean symmetry☆1,238Feb 13, 2026Updated last month
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,132Updated this week
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆277Feb 11, 2025Updated last year
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆472Mar 4, 2026Updated last month
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated 2 months ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆543Mar 4, 2026Updated last month
- AI-powered ab initio biomolecular dynamics simulation☆573Feb 18, 2025Updated last year
- A collection of QM data for training potential functions☆193Feb 25, 2026Updated last month
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Pytorch differentiable molecular dynamics☆185Sep 5, 2022Updated 3 years ago
- Equivariant machine learning interatomic potentials in JAX.☆94Feb 10, 2026Updated 2 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆86May 6, 2022Updated 3 years ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆353Oct 3, 2023Updated 2 years ago
- Build neural networks for machine learning force fields with JAX☆136Jun 2, 2025Updated 10 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆208Feb 16, 2026Updated last month
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆219Apr 26, 2023Updated 2 years ago
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆638Updated this week
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆336Updated this week
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- High level API for using machine learning models in OpenMM simulations☆157Mar 25, 2026Updated 2 weeks ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆268Feb 10, 2026Updated 2 months ago
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆521Mar 22, 2026Updated 3 weeks ago
- ORB forcefield models from Orbital Materials☆562Mar 18, 2026Updated 3 weeks ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆407May 17, 2023Updated 2 years ago
- Force fields produced by the Open Force Field Initiative☆181Mar 27, 2026Updated 2 weeks ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆241Updated this week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆357Updated this week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆218Jul 29, 2024Updated last year
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆99Mar 2, 2023Updated 3 years ago
- Differentiable, Hardware Accelerated, Molecular Dynamics☆1,402Apr 5, 2026Updated last week
- jax library for E3 Equivariant Neural Networks☆227Apr 1, 2026Updated last week
- FAIR Chemistry's library of machine learning methods for chemistry☆2,037Updated this week
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆191Jan 15, 2026Updated 2 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆377Feb 19, 2026Updated last month