The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
☆71Apr 11, 2022Updated 4 years ago
Alternatives and similar repositories for ANI1x_datasets
Users that are interested in ANI1x_datasets are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Atoms In Molecules Neural Network Potential☆109Nov 21, 2019Updated 6 years ago
- COMP6 Benchmark dataset for ML potentials☆42Jul 9, 2018Updated 8 years ago
- ☆11Aug 29, 2022Updated 4 years ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆106Aug 8, 2022Updated 4 years ago
- ☆13Apr 11, 2019Updated 7 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- ANI-1 neural net potential with python interface (ASE)☆231Mar 11, 2024Updated 2 years ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆565Sep 6, 2026Updated last month
- ☆14Jan 10, 2023Updated 3 years ago
- AIMNet-NSE model☆48Dec 17, 2023Updated 2 years ago
- A collection of QM data for training potential functions☆205Feb 25, 2026Updated 7 months ago
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆169Jun 13, 2025Updated last year
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 6 years ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆943Oct 8, 2026Updated last 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.
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 5 months ago
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 4 months ago
- ☆22Oct 5, 2026Updated last week
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆466Dec 15, 2025Updated 10 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆88May 6, 2022Updated 4 years ago
- Python library for adaptive QM/MM methods☆29Feb 10, 2020Updated 6 years ago
- Semiempirical Extended Tight-Binding Program Package☆850Oct 8, 2026Updated last week
- Quantum chemistry program executor and IO standardizer (QCSchema).☆210Updated this week
- Implementation of a machine learned density functional☆39Jun 17, 2024Updated 2 years 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.
- Code for training PhysNet models☆118Oct 16, 2022Updated 4 years ago
- OpenMM plugin to define forces with neural networks☆31Jan 9, 2020Updated 6 years ago
- Repository for Chemical Perception Sampling Tools☆24Aug 13, 2024Updated 2 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆72Sep 17, 2019Updated 7 years ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆21Dec 4, 2025Updated 10 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆41Oct 3, 2022Updated 4 years ago
- A distributed compute and database platform for quantum chemistry.☆168Updated this week
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated 6 months ago
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 11 months 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.
- Scripts to interface TorchANI NNP with NAMD☆33Apr 28, 2026Updated 5 months ago
- ☆15Jan 30, 2022Updated 4 years ago
- Tensorflow + Molecules = TensorMol☆276Feb 11, 2021Updated 5 years ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆202Updated this week
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆721Apr 21, 2026Updated 5 months ago
- Deep learning meets molecular dynamics.☆189May 3, 2019Updated 7 years ago
- i-PI: a universal force engine☆13May 12, 2026Updated 5 months ago