High-performance operations for neural network potentials
☆102Jun 9, 2026Updated last month
Alternatives and similar repositories for NNPOps
Users that are interested in NNPOps are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- High level API for using machine learning models in OpenMM simulations☆176Updated this week
- OpenMM plugin to define forces with neural networks☆220Jun 24, 2026Updated 3 weeks ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆80Jul 6, 2026Updated 2 weeks ago
- AIMNet-NSE model☆48Dec 17, 2023Updated 2 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.
- [TMLR 2023] Training and simulating MD with ML force fields☆114Oct 30, 2024Updated last year
- Atoms In Molecules Neural Network Potential☆108Nov 21, 2019Updated 6 years ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆552Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆60Jul 13, 2026Updated last week
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated 3 months ago
- Neural Network Force Field based on PyTorch☆293Jul 13, 2026Updated last week
- Training neural network potentials☆480Jul 13, 2026Updated last week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆227Apr 17, 2026Updated 3 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆275Apr 16, 2026Updated 3 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Automated tools for submitting molecules to QCFractal☆26Jul 7, 2026Updated 2 weeks ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆401Updated this week
- Compute neighbor lists for atomistic systems☆83Jul 9, 2026Updated last week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆95Jul 14, 2026Updated last week
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆36Aug 20, 2025Updated 11 months ago
- core data models of the Open Free Energy ecosystem☆44Jul 14, 2026Updated last week
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆712Apr 21, 2026Updated 3 months ago
- A collection of QM data for training potential functions☆198Feb 25, 2026Updated 4 months ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆63Jul 9, 2026Updated last week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Infrastructure to implement and train NNPs☆28Jul 11, 2026Updated last week
- scalable molecular simulation☆142Apr 28, 2026Updated 2 months ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆22Jun 6, 2024Updated 2 years ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆375Jul 13, 2026Updated last week
- Optimize classical force field parameters against reference data☆12Jul 10, 2026Updated last week
- NN PES for reactions.☆11May 27, 2022Updated 4 years ago
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 8 months ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆932Updated this week
- Flexible storage of chemical topology for molecular simulation☆71Updated this week
- 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.
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- Run OpenMM with forces provided by any Python program☆42Dec 25, 2024Updated last year
- ☆44Feb 15, 2022Updated 4 years ago
- Build neural networks for machine learning force fields with JAX☆137Jun 2, 2025Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆108Jul 5, 2024Updated 2 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆945Updated this week
- Multi-language library for the calculation of spherical harmonics in Cartesian coordinates☆102Jul 9, 2026Updated last week