Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
☆18Mar 6, 2026Updated 2 weeks ago
Alternatives and similar repositories for Q-stack
Users that are interested in Q-stack are comparing it to the libraries listed below
Sorting:
- A simple X11 molecular viewer☆22Updated this week
- Quantum machine learning (QML) molecular representations and core functions☆24Feb 21, 2026Updated 3 weeks ago
- ☆11Jun 11, 2025Updated 9 months ago
- Generate isosurface from density data☆14Mar 7, 2026Updated last week
- ☆12Oct 21, 2018Updated 7 years ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆24Nov 6, 2025Updated 4 months ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- Post-processing toolkit for electronic structure calculations☆18Mar 11, 2026Updated last week
- Libint2 interface to Julia☆14Sep 10, 2020Updated 5 years ago
- A lightweight script to make vector images of molecules☆18Oct 17, 2025Updated 5 months ago
- A Julia package for fitting the equation of state of solids, and more☆15Sep 18, 2025Updated 6 months ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Pseudopotential converter from upf to psp8☆11Jan 25, 2023Updated 3 years ago
- In-Class/Active-Learning Exercises for Quantum Chemistry☆17Aug 13, 2018Updated 7 years ago
- SPMS table of pseudopotentials☆21Jan 22, 2023Updated 3 years ago
- An AiiDA plugin for dynamically defining workflows using Python functions☆18Jun 10, 2022Updated 3 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Sep 22, 2023Updated 2 years ago
- Extended XYZ read/write support for Julia☆18Dec 3, 2024Updated last year
- Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats☆28Jan 9, 2026Updated 2 months ago
- ASE calculator wrapper for g-xTB☆25Jul 4, 2025Updated 8 months ago
- ☆14Jul 24, 2023Updated 2 years ago
- QMCPACK Users Workshop 2019☆13May 24, 2019Updated 6 years ago
- Fully connected neural nets for supervised learning DQMC data☆12Jul 13, 2016Updated 9 years ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated last month
- ☆22Jan 25, 2023Updated 3 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 2 years ago
- ☆21Jul 29, 2023Updated 2 years ago
- Encoding chemistry to interpret crystallographic data☆28Feb 4, 2026Updated last month
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.☆14Mar 9, 2026Updated last week
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"☆39Jul 22, 2022Updated 3 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆26Jun 2, 2022Updated 3 years ago
- Rotation of spherical harmonics using Wigner-D matrices☆17May 20, 2025Updated 9 months ago
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆46Aug 20, 2024Updated last year
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆14Jan 1, 2026Updated 2 months ago
- QML: Quantum Machine Learning☆208Dec 8, 2024Updated last year