Repository of Quantum Datasets Publicly Available
☆68Jun 19, 2025Updated last year
Alternatives and similar repositories for OpenQDC
Users that are interested in OpenQDC are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Computational Chemistry Data Management Library for Machine Learning Force Field Development☆21Updated this week
- ☆81Dec 15, 2025Updated 9 months ago
- MACE-OFF23 models☆77Jan 29, 2025Updated last year
- MESS: Modern Electronic Structure Simulations☆44May 9, 2026Updated 5 months ago
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 6 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 8 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Zero Shot Molecular Generation via Similarity Kernels☆31Aug 30, 2026Updated last month
- MOPAC wrapper providing the PM6-ML correction☆25Mar 23, 2026Updated 6 months ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆65Updated this week
- Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"☆19Oct 23, 2025Updated 11 months ago
- ☆27Jul 30, 2025Updated last year
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 4 months ago
- ColabReaction☆22Dec 31, 2025Updated 9 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.
- An easy (and fast) API for popular 3D molecular datasets!☆50May 3, 2026Updated 5 months ago
- MESS: Modern Electronic Structure Simulations☆21Sep 24, 2024Updated 2 years ago
- Machine Learning dataset splitting for life sciences.☆38Jul 3, 2024Updated 2 years ago
- ASE calculator wrapper for g-xTB☆28Jul 4, 2025Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆130Updated this week
- A Python implementation of the direct MaxFlux method for transition state search☆45Aug 16, 2026Updated last month
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆30Mar 7, 2025Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated last year
- A plugin to use Nvidia GPU in PySCF package☆360Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- A single model for all your molecular design tasks☆188Sep 9, 2026Updated last month
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆19Updated this week
- A collection of QM data for training potential functions☆205Feb 25, 2026Updated 7 months ago
- ☆15Jul 21, 2026Updated 2 months ago
- Mindless molecule generator in a Python package.☆44Jan 22, 2026Updated 8 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 3 months ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆30Feb 24, 2025Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆23Feb 6, 2020Updated 6 years ago
- ☆73Jul 9, 2026Updated 3 months 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.
- High level API for using machine learning models in OpenMM simulations☆185Updated this week
- Molecular Processing Made Easy.☆552Sep 9, 2026Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆183Sep 2, 2026Updated last month
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆32Aug 13, 2026Updated 2 months ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 10 months ago
- Thermal and photochemical reaction path optimization and discovery☆82Aug 13, 2026Updated 2 months ago
- A refined evaluation pipeline for 3D molecular generative models trained on GEOM-Drugs.☆16Sep 10, 2025Updated last year