Qbox public repository
☆37Apr 24, 2025Updated 10 months ago
Alternatives and similar repositories for qbox-public
Users that are interested in qbox-public are comparing it to the libraries listed below
Sorting:
- ☆19Jul 25, 2022Updated 3 years ago
- ERKALE -- HF/DFT from Hel☆52Jan 25, 2026Updated last month
- Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite☆19Jul 1, 2024Updated last year
- Point symmetry analysis tool for theoretical chemistry objects☆21Dec 2, 2025Updated 2 months ago
- Canonical normalizing flows☆10Apr 30, 2019Updated 6 years ago
- ☆12Oct 9, 2025Updated 4 months ago
- Repository for the code and documentation of EveRplot☆13Jul 20, 2023Updated 2 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- ☆11Nov 10, 2020Updated 5 years ago
- ☆11Mar 13, 2021Updated 4 years ago
- Automated DFT Input File Generator using wxDragon☆15Sep 21, 2023Updated 2 years ago
- WEST code☆31Aug 1, 2025Updated 6 months ago
- Compiled binaries and sources of Quantum ESPRESSO, redistributed by AdvanceSoft Corp.☆28Aug 29, 2025Updated 6 months ago
- Kohn-Sham Python-based inversion Evaluation Software☆16Dec 22, 2021Updated 4 years ago
- ☆13Feb 14, 2025Updated last year
- ☆15Oct 9, 2025Updated 4 months ago
- Geometrical Counter-Poise Correction☆13Nov 19, 2024Updated last year
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆35Oct 27, 2025Updated 4 months ago
- wxMacMolPlt is a graphical user interface principally for the GAMESS program☆31Jan 3, 2024Updated 2 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Jan 26, 2024Updated 2 years ago
- Real-time TDDFT for Quantum-Espresso☆24Jun 22, 2023Updated 2 years ago
- Learning free energy landscapes using artificial neural networks☆14Nov 30, 2017Updated 8 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Generate isosurface from density data☆14May 11, 2025Updated 9 months ago
- Files for QMC Workshop 2021☆60Dec 5, 2021Updated 4 years ago
- BerkeleyGW python☆32Jan 8, 2022Updated 4 years ago
- simple visualization of molecules in python☆14Mar 20, 2023Updated 2 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Jan 27, 2025Updated last year
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆22Aug 12, 2025Updated 6 months ago
- A poor man's density functional theory program☆14Feb 1, 2026Updated last month
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆11Oct 13, 2017Updated 8 years ago
- Python input file generators for Avogadro 2☆16Updated this week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆49Apr 29, 2025Updated 10 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Jul 2, 2025Updated 7 months ago
- UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine lear…☆24Jun 10, 2025Updated 8 months ago
- Official mirror of Quantum ESPRESSO☆48Jan 27, 2018Updated 8 years ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆16Aug 20, 2024Updated last year
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Feb 13, 2026Updated 2 weeks ago
- ☆17May 29, 2024Updated last year