Quantum Espresso Python Packages

aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO

atomistics

Interfaces for atomistic simulation codes and workflows

yaiv

Python toolkit for analyzing and visualizing first-principles condensed-matter calculations. It reads outputs from Quantum ESPRESSO, VASP, and related tools to explore structures, electronic bands, phonons, and convergence data (especially in Jupyter notebooks).

aiida-bader

AiiDA plugin for Bader charge analysis

elphmod

Python modules for electron–phonon models

aiida-qe-xspec

An AiiDA plugin designed for core-level spectroscopy calculations using Quantum ESPRESSO

dftfit

Interatomic potential creating using DFT training data.

pydantic-espresso

Pydantic models for Quantum ESPRESSO

aiidalab-qe

AiiDAlab App for Quantum ESPRESSO

aiidalab-qe-wannier90

A plugin for running Wannier90 calculations inside the AiiDAlab Quantum ESPRESSO App.

dfttoolbox

A toolbox for quickly build inputs and analyze results of DFT codes

qmatsuite

Quantum Visualization Interacting Toolkit for Ab-initio Simulations

koopmans

Implementation of Koopmans-compliant functionals in Quantum ESPRESSO

xespresso

Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).

vipster

Visualization and editing of periodic molecular structure files.

qeview

Tool to help you analyze and visualize the results from Quantum Espresso (Band structure BS, DOS, pDOS) and Wannier90

aiida-quantumespresso-test

The official AiiDA plugin for Quantum ESPRESSO

tilde

Materials informatics framework for ab initio data repositories

qeijo

Lightweight library to easily launch ab initio calculations with Quantum Espresso.