Python tools for Quantum ESPRESSO
☆43May 29, 2026Updated 2 weeks ago
Alternatives and similar repositories for qe-tools
Users that are interested in qe-tools 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 2 years ago
- ☆20Aug 10, 2023Updated 2 years ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated 4 months ago
- Notes and tutorials on Density Functional Theory calculation using Quantum ESPRESSO.☆186Apr 18, 2026Updated last month
- The official AiiDA plugin for Quantum ESPRESSO☆85Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆24May 8, 2026Updated last month
- An AiiDA plugin for dynamically defining workflows using Python functions☆18Jun 10, 2022Updated 4 years ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated 2 years ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆57Jan 9, 2026Updated 5 months ago
- Draft for my book about implementing density functional theory☆20Mar 18, 2026Updated 2 months ago
- BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA☆19Mar 7, 2021Updated 5 years ago
- A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO☆19Feb 23, 2026Updated 3 months ago
- Automatic search for the most stable magnetic state of a given structure☆26Feb 17, 2026Updated 3 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of th…☆20Oct 29, 2025Updated 7 months ago
- Point symmetry analysis tool for theoretical chemistry objects☆22Apr 20, 2026Updated last month
- Band alignment plotting tool☆27Mar 28, 2025Updated last year
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆62Jun 4, 2026Updated last week
- Code for the Selected Columns of the Density Matrix suite of algorithms☆14Dec 7, 2018Updated 7 years ago
- ☆12Feb 28, 2020Updated 6 years ago
- Python version ofthe BandUP code☆28Oct 14, 2024Updated last year
- Unfolding of first-principle electronic band structure☆14Apr 23, 2023Updated 3 years ago
- Finite-size corrections of defect energy levels involving ionic polarization☆10Oct 20, 2022Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆56Jan 26, 2026Updated 4 months ago
- A library of Python modules for reading/writing and manipulating data associated with the wannier90 code☆14Mar 30, 2021Updated 5 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Mar 21, 2020Updated 6 years ago
- AiiDA plugin for the Wannier90 code☆12May 10, 2024Updated 2 years ago
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 8 years ago
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 3 years ago
- Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response☆24Nov 10, 2022Updated 3 years ago
- Tutorials for Quantum Espresso☆29Aug 18, 2022Updated 3 years ago
- Advanced tool for Wannier interpolation and integration of k-space integrals☆118Updated this week
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Pythonic electronic structure theory.☆23Updated this week
- A library of ultrasoft and PAW pseudopotentials☆103Sep 16, 2022Updated 3 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- A phonon irreducible representations calculator☆24Apr 11, 2024Updated 2 years ago
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆17Dec 27, 2018Updated 7 years ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆161Apr 22, 2026Updated last month
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 6 years ago