Official mirror of Quantum ESPRESSO
☆48Jan 27, 2018Updated 8 years ago
Alternatives and similar repositories for q-e_old
Users that are interested in q-e_old are comparing it to the libraries listed below
Sorting:
- ☆20Aug 10, 2023Updated 2 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Updated this week
- ☆19Oct 24, 2018Updated 7 years ago
- Automated DFT Input File Generator using wxDragon☆15Sep 21, 2023Updated 2 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- ☆21Jan 25, 2023Updated 3 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆23Dec 19, 2023Updated 2 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆26Jun 2, 2022Updated 3 years ago
- Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite☆19Jul 1, 2024Updated last year
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆18Feb 11, 2026Updated 2 weeks ago
- GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN☆65Jan 29, 2020Updated 6 years ago
- MPI parallelization for PySCF☆34Nov 1, 2024Updated last year
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Sep 11, 2025Updated 5 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- A library of ultrasoft and PAW pseudopotentials☆93Sep 16, 2022Updated 3 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆14Jan 21, 2020Updated 6 years ago
- 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
- soliDMFT allows to perform charge self-consistent DFT+DMFT calculations by utilizing the triqs library and VASP.☆15Jul 26, 2022Updated 3 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- ☆17May 29, 2024Updated last year
- A collection of examples for running different types of VASP calculations.☆32Oct 30, 2016Updated 9 years ago
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated 3 weeks ago
- A set of ipython and c++ tutorials☆21Oct 14, 2025Updated 4 months ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 2 years ago
- Official repository of the Wannier90 code☆304Feb 9, 2026Updated 3 weeks ago
- Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.☆643Updated this week
- ase interface for Quantum Espresso☆68Feb 22, 2020Updated 6 years ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated last week
- Massively parallel software for quantum chemistry calculations☆18May 9, 2022Updated 3 years ago
- The Orthogonalized Linear Combination of Atomic Orbitals package.☆25Feb 18, 2026Updated last week
- Scripts, tools, documentation and supporting libraries and files for building pre-compiled LAMMPS packages☆22Feb 11, 2026Updated 2 weeks ago
- Qbox public repository☆37Apr 24, 2025Updated 10 months ago
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated 2 years ago
- Benchmark calculations with Quantum Espresso☆15Sep 25, 2024Updated last year
- General post-processing scripts used for my research☆18Apr 17, 2018Updated 7 years ago