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☆41Jul 9, 2018Updated 7 years 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
- ☆11Aug 29, 2022Updated 3 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated 2 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☆104Aug 8, 2022Updated 3 years ago
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 3 weeks ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- ☆13Apr 11, 2019Updated 7 years ago
- A Python library for building atomic neural networks☆127Updated this week
- Auto3D generates low-energy conformers from SMILES/SDF☆193Jun 13, 2026Updated 2 weeks ago
- ☆21Mar 14, 2023Updated 3 years ago
- 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.
- 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
- ☆39Jul 20, 2019Updated 6 years ago
- Converts an xyz file to an RDKit mol object☆300Jan 22, 2025Updated last year
- High level API for using machine learning models in OpenMM simulations☆174Jun 25, 2026Updated last week
- Δ-QML for medicinal chemistry☆111May 5, 2025Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆79Jun 19, 2026Updated 2 weeks ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆711Apr 21, 2026Updated 2 months ago
- A Python package for calculating molecular features☆231May 18, 2026Updated last month
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆168Jun 13, 2025Updated last year
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- A deep reinforcement learning library for conformer generation.☆20Apr 15, 2024Updated 2 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 2 months ago
- A hierarchical, component based molecule builder☆217Jun 22, 2026Updated last week
- Tensorflow + Molecules = TensorMol☆277Feb 11, 2021Updated 5 years 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
- 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.
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆286Jan 4, 2026Updated 6 months ago
- ☆88Oct 9, 2025Updated 8 months ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- Semiempirical Extended Tight-Binding Program Package☆807May 16, 2026Updated last month
- SchNetPack - Deep Neural Networks for Atomistic Systems☆934Jun 9, 2026Updated 3 weeks ago
- ☆17Jun 12, 2026Updated 3 weeks ago
- Open-source protein-based pharmacophore modeling software☆40Feb 15, 2025Updated last year