Repository of Quantum Datasets Publicly Available
☆70Jun 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:
- Testing out GCNN for charge prediction☆12Nov 27, 2025Updated 11 months ago
- MESS: Modern Electronic Structure Simulations☆44May 9, 2026Updated 5 months ago
- MACE-OFF23 models☆80Jan 29, 2025Updated last year
- Computational Chemistry Data Management Library for Machine Learning Force Field Development☆21Oct 7, 2026Updated 3 weeks ago
- ☆81Dec 15, 2025Updated 10 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.
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated last year
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 7 months ago
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 9 months ago
- 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
- A collection of QM data for training potential functions☆206Feb 25, 2026Updated 8 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆31Aug 30, 2026Updated 2 months ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆65Oct 8, 2026Updated 3 weeks ago
- Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"☆20Oct 23, 2025Updated last year
- 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 Genetic Algorithm for Navigating Synthesizable Molecular Spaces (ICLR 2026)☆16Apr 1, 2026Updated 7 months ago
- ☆27Jul 30, 2025Updated last year
- MOPAC wrapper providing the PM6-ML correction☆25Mar 23, 2026Updated 7 months ago
- Predicting water moelcule placements on protein surfaces using flow matching conditioned on learned protein structure embeddings.☆17Sep 17, 2026Updated last month
- PyTorch operations for use in creating machine learning interatomic potentials☆22Sep 15, 2026Updated last month
- dataset augmentation for atomistic machine learning☆27Nov 21, 2025Updated 11 months ago
- Machine Learning dataset splitting for life sciences.☆38Jul 3, 2024Updated 2 years ago
- ☆73Jul 9, 2026Updated 3 months ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆30Feb 24, 2025Updated last year
- 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.
- ASE calculator wrapper for g-xTB☆28Jul 4, 2025Updated last year
- Molecular Processing Made Easy.☆557Sep 9, 2026Updated last month
- ☆19Updated this week
- Jax / Haiku implementation of DimeNet++.☆18Mar 31, 2022Updated 4 years ago
- Virtual screening and cheminformatics utilities☆14Jan 20, 2016Updated 10 years ago
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 4 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆45Aug 16, 2026Updated 2 months ago
- ColabReaction☆23Dec 31, 2025Updated 10 months ago
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆30Mar 7, 2025Updated last year
- 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.
- For advanced physics-driven combined with neural network enhancement force field.☆19Mar 9, 2026Updated 7 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆133Oct 24, 2026Updated last week
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆19Oct 26, 2026Updated last week
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated 2 years ago
- Massively Accelerated Learning of Operators for Quantum-transport☆27Oct 12, 2026Updated 3 weeks ago
- Fast, memory-efficient Butina clustering and dataset splitting for chemical fingerprints☆12Jun 4, 2026Updated 4 months ago
- optking: A molecular geometry optimization program☆27Oct 13, 2026Updated 2 weeks ago