Atoms In Molecules Neural Network Potential
☆108Nov 21, 2019Updated 6 years ago
Alternatives and similar repositories for aimnet
Users that are interested in aimnet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- AIMNet-NSE model☆48Dec 17, 2023Updated 2 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆68Apr 11, 2022Updated 4 years ago
- COMP6 Benchmark dataset for ML potentials☆42Jul 9, 2018Updated 8 years ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆555Aug 18, 2026Updated 2 weeks ago
- ☆11Aug 29, 2022Updated 4 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.
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated 4 months ago
- ANI-1 neural net potential with python interface (ASE)☆230Mar 11, 2024Updated 2 years ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆106Aug 8, 2022Updated 4 years ago
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 2 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- ☆13Apr 11, 2019Updated 7 years ago
- A Python library for building atomic neural networks☆130Aug 24, 2026Updated last week
- Auto3D generates low-energy conformers from SMILES/SDF☆196Aug 27, 2026Updated last week
- ☆21Mar 14, 2023Updated 3 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.
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆72Sep 17, 2019Updated 6 years ago
- Electron-passing neural networks for charge partitioning in quantum chemistry☆10Dec 21, 2022Updated 3 years ago
- Converts an xyz file to an RDKit mol object☆305Jan 22, 2025Updated last year
- ☆39Jul 20, 2019Updated 7 years ago
- Δ-QML for medicinal chemistry☆111May 5, 2025Updated last year
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆168Jun 13, 2025Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆85Aug 24, 2026Updated last week
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆718Apr 21, 2026Updated 4 months ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 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.
- A deep reinforcement learning library for conformer generation.☆20Apr 15, 2024Updated 2 years ago
- Tensorflow + Molecules = TensorMol☆277Feb 11, 2021Updated 5 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 4 months ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆289Jan 4, 2026Updated 7 months ago
- ☆89Oct 9, 2025Updated 10 months ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- A hierarchical, component based molecule builder☆222Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆17Jun 12, 2026Updated 2 months ago
- A Python package for calculating molecular features☆236Aug 7, 2026Updated 3 weeks ago
- Semiempirical Extended Tight-Binding Program Package☆838Updated this week
- SchNetPack - Deep Neural Networks for Atomistic Systems☆937Aug 25, 2026Updated last week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆85Aug 24, 2026Updated last week
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆102Dec 9, 2024Updated last year