Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
☆18Feb 11, 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☆21Updated this week
- Generate isosurface from density data☆14May 11, 2025Updated 9 months ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 2 years ago
- Quantum machine learning (QML) molecular representations and core functions☆24Updated this week
- SPMS table of pseudopotentials☆21Jan 22, 2023Updated 3 years ago
- In-Class/Active-Learning Exercises for Quantum Chemistry☆17Aug 13, 2018Updated 7 years ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated last week
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆22Feb 3, 2025Updated last year
- Pseudopotential converter from upf to psp8☆11Jan 25, 2023Updated 3 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆26Jun 2, 2022Updated 3 years ago
- ☆21Jan 25, 2023Updated 3 years ago
- Embedding module for VASP and tools for its use.☆10Feb 20, 2025Updated last year
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- ☆15Feb 16, 2026Updated last week
- DFT-D3 interface☆12Apr 3, 2023Updated 2 years ago
- ☆11Jun 11, 2025Updated 8 months ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 5 years ago
- DMRG and DMRGSCF☆15Mar 8, 2024Updated last year
- Fully connected neural nets for supervised learning DQMC data☆12Jul 13, 2016Updated 9 years ago
- Multipurpose ab initio MD program.☆12Jan 1, 2026Updated last month
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 3 months ago
- The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials☆26Feb 11, 2026Updated 2 weeks ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 5 months ago
- Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats☆28Jan 9, 2026Updated last month
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Tutorial files for alamode☆13Aug 6, 2024Updated last year
- ☆13Feb 14, 2025Updated last year
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Jun 5, 2024Updated last year
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calcula…☆16Sep 1, 2025Updated 5 months ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- ☆12Oct 21, 2018Updated 7 years ago