☆20Aug 10, 2023Updated 2 years ago
Alternatives and similar repositories for postqe
Users that are interested in postqe are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆17May 29, 2024Updated last year
- Full data of our published papers☆12Oct 11, 2018Updated 7 years ago
- Python tools for Quantum ESPRESSO☆39Updated this week
- Unfolding of first-principle electronic band structure☆14Apr 23, 2023Updated 2 years ago
- Finite-size corrections of defect energy levels involving ionic polarization☆10Oct 20, 2022Updated 3 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆23Feb 5, 2026Updated 2 months ago
- A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO☆18Feb 23, 2026Updated last month
- GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN☆66Jan 29, 2020Updated 6 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
- Official mirror of Quantum ESPRESSO☆48Jan 27, 2018Updated 8 years ago
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 7 years ago
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 6 years ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Dec 31, 2025Updated 3 months ago
- ☆75Updated this week
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- ase interface for Quantum Espresso☆69Feb 22, 2020Updated 6 years ago
- ☆24Jun 24, 2019Updated 6 years ago
- ☆15Apr 8, 2023Updated 3 years ago
- BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA☆18Mar 7, 2021Updated 5 years ago
- python scripts useful to users of computational chemistry software☆43Jun 8, 2022Updated 3 years ago
- Density matrix embedding theory for periodic systems☆18Dec 3, 2021Updated 4 years ago
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆62Feb 27, 2026Updated last month
- Docs and examples for Quantum-Espresso☆17May 25, 2017Updated 8 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- python wrapper for fdmnes data input/output☆14Feb 16, 2026Updated last month
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Jan 14, 2026Updated 2 months ago
- ☆31Jul 26, 2020Updated 5 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆23Dec 19, 2023Updated 2 years ago
- Solving Poisson equation using a spectral method, also introducing VTK which will probably be used for other projects☆16Dec 31, 2025Updated 3 months ago
- Semi-empirical tight-binding computation of the electronic structure of semiconductors☆13Dec 31, 2025Updated 3 months ago
- FDMNES☆10Jan 28, 2021Updated 5 years ago
- many-body perturbation theory without empty states☆12Jul 6, 2018Updated 7 years ago
- Julia code for the computation of Wannier functions☆23Nov 30, 2018Updated 7 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Tools related to X-ray absorption spectroscopy (XAS)☆19Jul 5, 2024Updated last year
- Python framework for generating and validating pseudo potentials☆52Nov 8, 2023Updated 2 years ago
- Computes the electronic band structure of bulk ZB semiconductor with various k.p models☆15Apr 1, 2021Updated 5 years ago
- The Orthogonalized Linear Combination of Atomic Orbitals package.☆27Mar 23, 2026Updated 2 weeks ago
- An open-source C++ software for efficient nanoscale quantum transport simulations☆10Sep 21, 2019Updated 6 years ago
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years ago
- cp2k test☆10May 26, 2019Updated 6 years ago