TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained by the Roitberg group.
☆543Mar 4, 2026Updated 2 months ago
Alternatives and similar repositories for torchani
Users that are interested in torchani are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ANI-1 neural net potential with python interface (ASE)☆228Mar 11, 2024Updated 2 years ago
- Atoms In Molecules Neural Network Potential☆107Nov 21, 2019Updated 6 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆700Apr 21, 2026Updated 2 weeks ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆916Apr 19, 2026Updated 2 weeks ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆102Aug 8, 2022Updated 3 years ago
- 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.
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Apr 11, 2022Updated 4 years ago
- COMP6 Benchmark dataset for ML potentials☆40Jul 9, 2018Updated 7 years ago
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated 3 months ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆203Apr 17, 2026Updated 2 weeks ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆464Apr 18, 2026Updated 2 weeks ago
- A collection of QM data for training potential functions☆195Feb 25, 2026Updated 2 months ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆900Apr 21, 2026Updated 2 weeks ago
- Training neural network potentials☆475Mar 31, 2026Updated last month
- High level API for using machine learning models in OpenMM simulations☆163Apr 28, 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.
- Semiempirical Extended Tight-Binding Program Package☆787Apr 28, 2026Updated last week
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated 3 weeks ago
- Neural Network Force Field based on PyTorch☆290Feb 10, 2026Updated 2 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆192Jan 22, 2026Updated 3 months ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,165Updated this week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆319Jan 7, 2026Updated 3 months ago
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 6 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆392Apr 29, 2026Updated last week
- An open-source Python package for creating fast and accurate interatomic potentials.☆352Feb 6, 2026Updated 3 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Tensorflow + Molecules = TensorMol☆276Feb 11, 2021Updated 5 years ago
- An open library for the analysis of molecular dynamics trajectories☆715Apr 27, 2026Updated last week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆361Apr 27, 2026Updated last week
- OpenMM plugin to define forces with neural networks☆220Feb 24, 2025Updated last year
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆454Dec 15, 2025Updated 4 months ago
- Atomic interaction potentials based on artificial neural networks☆128Apr 16, 2026Updated 2 weeks ago
- Pytorch differentiable molecular dynamics☆186Sep 5, 2022Updated 3 years ago
- Differentiable, Hardware Accelerated, Molecular Dynamics☆1,409Apr 26, 2026Updated last week
- Parsers and algorithms for computational chemistry logfiles☆405Updated 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.
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,169Apr 17, 2026Updated 2 weeks ago
- n2p2 - A Neural Network Potential Package☆243Mar 17, 2025Updated last year
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆739Nov 26, 2023Updated 2 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆107Jul 5, 2024Updated last year
- HTMD: Programming Environment for Molecular Discovery☆274Apr 27, 2026Updated last week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆270Apr 16, 2026Updated 2 weeks ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆166Jun 13, 2025Updated 10 months ago