Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
☆20Aug 3, 2026Updated last week
Alternatives and similar repositories for Q-stack
Users that are interested in Q-stack are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 years ago
- A simple X11 molecular viewer☆25Mar 22, 2026Updated 4 months ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Quantum machine learning (QML) molecular representations and core functions☆25Feb 21, 2026Updated 5 months ago
- Evolutionary Monte Carlo algorithm for optimization in chemical space.☆13Feb 9, 2026Updated 6 months ago
- 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.
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆13Feb 1, 2025Updated last year
- A deep learning solvation model☆13Aug 24, 2021Updated 4 years ago
- Encoding chemistry to interpret crystallographic data☆30Updated this week
- ☆12Jul 31, 2026Updated last week
- Generate isosurface from density data☆14May 21, 2026Updated 2 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated 2 years ago
- See http://dx.doi.org/10.1039/C7SC04156J for more details☆11Aug 28, 2023Updated 2 years ago
- ☆13Oct 21, 2018Updated 7 years ago
- ☆15Updated this week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆27Nov 6, 2025Updated 9 months ago
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Aug 8, 2017Updated 9 years ago
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆17Apr 24, 2026Updated 3 months ago
- ☆36Mar 26, 2026Updated 4 months ago
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated last year
- Python interface for Q-Chem☆24May 27, 2026Updated 2 months ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- ColabReaction☆18Dec 31, 2025Updated 7 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 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.
- Libint2 interface to Julia☆14Sep 10, 2020Updated 5 years ago
- A generative AI framework for 3D molecular generation and data-driven molecular design in computational chemistry.☆17Updated this week
- ☆16Jun 23, 2025Updated last year
- Python package to analyse electron density & electrostatic potential grids☆91Jan 10, 2026Updated 6 months ago
- A Julia package for fitting the equation of state of solids, and more☆16Jun 18, 2026Updated last month
- Post-processing toolkit for electronic structure calculations☆18Jul 1, 2026Updated last month
- ☆14Jul 6, 2023Updated 3 years ago
- Jupyter Notebooks for Python Introduction, University of Basel, May 2020☆14May 15, 2020Updated 6 years ago
- Amons-based quantum machine learning for quantum chemistry☆26Nov 4, 2025Updated 9 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.
- SPMS table of pseudopotentials☆22Jan 22, 2023Updated 3 years ago
- In-Class/Active-Learning Exercises for Quantum Chemistry☆17Aug 13, 2018Updated 7 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Sep 22, 2023Updated 2 years ago
- Chemoinformatics toolkit with support for inorganic molecules☆47Oct 9, 2025Updated 10 months ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆113Feb 13, 2024Updated 2 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated last month