quantum-espresso
There are 95 repositories under quantum-espresso topic.
28shambhavi/Quantum-Espresso-DOP
Calculation of properties of metals, Silicon and Graphenes, using density function theory in Quantum Espresso
twhughes/TD-DFT
Time-dependent density functional theory post-processing scripts for Quantum Espresso & ce-tddft output files
rnels12/LOBSTERWF2XSF
generates xsf-format files from lobster 3D-wavefunctions files
rpadhikari/sqs2QE_VASP
Converts bestsqs.out generated by mcsqs of ATAT package to Quantum-Espresso and VASP format.
yw-fang/QE-PlotPhonon-toolkit
Compatible with Quantum Espresso-5.4.0.
chazeon/qe-docset
Dash docset generator for Quantum ESPRESSO.
jeffrichardchemistry/spyn
A software for ssnmr shield tensors calculations based on GIPAW method, Visualization of theoretical and experimental spectra, Conformer Generator with Genetic Algorithm and Boltzmann Probability of conformers.
MineralsCloud/EPAW
A code for evolutionary optimization of PAW datasets especially for high-pressure applications
sorousht/awesome-qe
A curated list of delightful Quantum ESPRESSO resources and tools
Fermi-Dirac/biscotti
A python package to help with quantum espresso calculations. Prepares inputs, parses outputs, performs analysis.
MineralsCloud/QuantumESPRESSOCommands.jl
A Julia wrapper of Quantum ESPRESSO commands with configurations
pyiron/atomistics
Interfaces for atomistic simulation codes and workflows
rnels12/VASP2QE
converts a VASP POSCAR to a Quantum ESPRESSO input file
sevyharris/adlib
Using Quantum Espresso and ase to compute the binding energy of adsorbates on metals
epfl-theos/koopmans-qe-utils
Utilities related to running Koopmans-compliant functionals with Quantum ESPRESSO
pyiron-dev/pyiron-quantum-espresso
quantum espresso interface for pyiron based on ase
rajeshprasanth/kpath
Python script for generating points of high symmetry in band structure calculation. Currently this code supports Quantum Espresso
smfarzaneh/topological-insulator-spin-hall
Ab initio calculation of the spin Hall conductivity in topological insulators using Quantum ESPRESSO and Wannier90 codes.
yw-fang/epwtools
Epwtools: a toolkit for pre-processing and post-processing EPW calculations
cohsh/qeinput
Automatic Generation of Quantum ESPRESSO Input Files
dlr-wf/Qiskit-Quantum-Espresso-Driver
Implements an interface between Quantum Espresso and Qiskit
EgorcaA/qe_helper
Tool to help you analyze and visualize the results from Quantum Espresso (Band structure BS, DOS, pDOS)
MineralsCloud/QuantumESPRESSO.jl
This package could handle the interaction with Quantum ESPRESSO software
yw-fang/phtools
Tools for the visualization of phonon results
anoopkcn/mse
Materials Simulation Environment
hirtanak/cyclecloud-QCMD
cae azure cyclecloud QE MD
icme-ufabc/qeijo
Lightweight library to easily launch ab initio calculations with Quantum Espresso.
maulanaibrohim/espressoin
Espressoin - Comprehensive tutorial for Quantum Espresso, provided in Bahasa Indonesia.
MineralsCloud/Pseudopotentials.jl
A Julia package that provides operations of a database with pseudopotential datasets
MineralsCloud/QuantumESPRESSOFormatter.jl
Format Quantum ESPRESSO input files
Pantha-Sarker/Nanogenerator
This repository contains several ground state Density Functional Theory (DFT) calculations within the framework of Quantum Espresso of various bi-layers of 2D Transition Metal Dichalcogenides as their potential use as nano energy generators along with their electronic structures and structural stability calculations.
t3n0/qeflow
Very easy Quantum Espresso tool to automate workfows.
vasilsaroka/QEskillbox
Automate Quantum Espresso routines