Docs and examples for Quantum-Espresso
☆17May 25, 2017Updated 8 years ago
Alternatives and similar repositories for qe-doc
Users that are interested in qe-doc are comparing it to the libraries listed below
Sorting:
- ☆17Aug 29, 2017Updated 8 years ago
- Abinit tutorials based on AbiPy☆18Mar 30, 2022Updated 3 years ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Sep 13, 2020Updated 5 years ago
- Set of utilities for using Quantum-Espresso with ASE and ipython notebooks.☆12Jul 31, 2017Updated 8 years ago
- Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)☆23Feb 17, 2026Updated 2 weeks ago
- A wrapper for many computational codes of thermal conductivity☆27Jul 6, 2022Updated 3 years ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Nov 6, 2024Updated last year
- [DEPRECATED] Please use https://github.com/QEF/q-e instead☆43Jan 9, 2016Updated 10 years ago
- Process EELS systematically: align, normalize, PCA, LLR_denoise, plot, find peak.☆13May 13, 2019Updated 6 years ago
- A demonstration of Hartree Fock program☆14Jan 20, 2023Updated 3 years ago
- A library of Python modules for reading/writing and manipulating data associated with the wannier90 code☆14Mar 30, 2021Updated 4 years ago
- A simulation package of phonon-phonon interaction related properties☆157Updated this week
- An introduction to DFT.☆14May 17, 2024Updated last year
- A program for quick X-Ray Diffraction (XRD) pattern visualization. Now with crystallite size calculation using Scherrer equation.☆29Nov 23, 2022Updated 3 years ago
- ☆19Oct 24, 2018Updated 7 years ago
- General outline of how to perform DFT calculation using VASP with some advanced calculation topics as well☆17Sep 16, 2018Updated 7 years ago
- scripts related to qe☆28Jan 14, 2022Updated 4 years ago
- ☆24Jun 24, 2019Updated 6 years ago
- ☆20Aug 10, 2023Updated 2 years ago
- High throughput workflow tools for characterizing 2D materials in VASP.☆22Jul 6, 2023Updated 2 years ago
- Python scripts for plot band structure from Quantum Espresso (pwscf) bands.x output files☆21May 17, 2024Updated last year
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆77Feb 3, 2024Updated 2 years ago
- Band structure plots using pymatgen and a rgb scale to look at atomic or orbital contributions.☆46May 16, 2018Updated 7 years ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆46Jun 26, 2025Updated 8 months ago
- Phonon anharmonicity analysis from molecular dynamics☆137Oct 2, 2025Updated 5 months ago
- The documentation site for TDEP.☆28Aug 17, 2023Updated 2 years ago
- Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite☆19Jul 1, 2024Updated last year
- Tutorials for Quantum Espresso☆26Aug 18, 2022Updated 3 years ago
- Visualise lattice vibrations☆107Jun 3, 2025Updated 9 months ago
- Script library mainly about chemical physics.☆25Jun 15, 2025Updated 8 months ago
- ☆26Nov 26, 2021Updated 4 years ago
- Julia codes to play with Phonons☆24Nov 7, 2018Updated 7 years ago
- Materials Interface: methods in computational materials science☆26Mar 28, 2017Updated 8 years ago
- Real-time TDDFT for Quantum-Espresso☆24Jun 22, 2023Updated 2 years ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 6 years ago
- ☆31Jul 26, 2020Updated 5 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Aug 6, 2021Updated 4 years ago
- A collection of examples for running different types of VASP calculations.☆32Oct 30, 2016Updated 9 years ago
- Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations☆31Dec 25, 2021Updated 4 years ago