Training neural network potentials
☆478Mar 31, 2026Updated 3 months ago
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☆711Apr 21, 2026Updated 2 months ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆930Jun 24, 2026Updated last week
- SchNetPack - Deep Neural Networks for Atomistic Systems☆932Jun 9, 2026Updated 3 weeks ago
- Neural Network Force Field based on PyTorch☆292Feb 10, 2026Updated 4 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆92Jan 27, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- OpenMM plugin to define forces with neural networks☆220Jun 24, 2026Updated last week
- A modular framework for neural networks with Euclidean symmetry☆1,267Feb 13, 2026Updated 4 months ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,259Jun 10, 2026Updated 3 weeks ago
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆283Feb 11, 2025Updated last year
- Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials☆488May 29, 2026Updated last month
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 3 weeks ago
- 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
- AI-powered ab initio biomolecular dynamics simulation☆576Feb 18, 2025Updated last year
- A collection of QM data for training potential functions☆198Feb 25, 2026Updated 4 months ago
- 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.
- Pytorch differentiable molecular dynamics☆187Sep 5, 2022Updated 3 years ago
- Equivariant machine learning interatomic potentials in JAX.☆103Apr 25, 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
- 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
- Build neural networks for machine learning force fields with JAX☆137Jun 2, 2025Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆220Apr 17, 2026Updated 2 months ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆221Apr 26, 2023Updated 3 years ago
- High level API for using machine learning models in OpenMM simulations☆174Updated this week
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆697Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆345Apr 10, 2026Updated 2 months ago
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆530Mar 22, 2026Updated 3 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆272Apr 16, 2026Updated 2 months ago
- ORB forcefield models from Orbital Materials☆601Updated this week
- Force fields produced by the Open Force Field Initiative☆187Jun 19, 2026Updated last week
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆414May 17, 2023Updated 3 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆253Updated this week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆372Jun 25, 2026Updated last week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆227Jul 29, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- [TMLR 2023] Training and simulating MD with ML force fields☆114Oct 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☆1,430Jun 12, 2026Updated 2 weeks ago
- jax library for E3 Equivariant Neural Networks☆230Apr 1, 2026Updated 3 months ago
- FAIR Chemistry's library of machine learning methods for chemistry☆2,169Updated this week
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆198Apr 7, 2026Updated 2 months ago
- Official Repository for the Uni-Mol Series Methods☆1,121May 29, 2025Updated last year