Command Line Tool for quantum chemistry simulation package

Homework files & data for Computational Materials Sciences (MSE 5720).

A plugin of Express.jl for handling the ab initio software Quantum ESPRESSO

Quantum espresso dependancy files for parallel computation.

Analysis of superconductive materials

This is where I upload basic DFT calculations I perform using Quantum Espresso and exciting. Nothing fancy.

A set of four quantum espresso simulation configurations to solve for various material/chemical properties.

All in one place to find various pseudopotentials.

A collection of all my personal Quantum Espresso projects

Repository for codes using MachineLearning-DFT using MALA for Master in Nanoscience Materials Simulation Subject

Ab initio calculation of the fully-relativistic electronic band structure of the group 14 monolayers using Quantum ESPRESSO

Implementation of Koopmans functionals with full orbital optimization in Quantum ESPRESSO v4.1

Developer version of QE including SCAN functional support

The command-line interface of Express.jl

AiiDA plugin for Bader charge analysis

Pre- and post-processing tools for Quantum Espresso

Autobuild script for QE-Docset.

A Workspace for Quantum ESPRESSO

A Julia package that provides operations of a database with pseudopotential datasets

parser plugins for the jsonextended package