Command Line Tool for quantum chemistry simulation package
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Updated
Oct 5, 2018 - Python
Command Line Tool for quantum chemistry simulation package
quantum espresso interface for pyiron based on ase
Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.
Analysis of superconductive materials
Quantum espresso dependancy files for parallel computation.
A Julia package that provides operations of a database with pseudopotential datasets
Homework files & data for Computational Materials Sciences (MSE 5720).
A plugin of Express.jl for handling the ab initio software Quantum ESPRESSO
Ab initio calculation of the fully-relativistic electronic band structure of the group 14 monolayers using Quantum ESPRESSO
Utilities related to running Koopmans-compliant functionals with Quantum ESPRESSO
Implementation of Koopmans functionals with full orbital optimization in Quantum ESPRESSO v4.1
Parses the input/output files of Quantum ESPRESSO to extract data
parser plugins for the jsonextended package
Lightweight library to easily launch ab initio calculations with Quantum Espresso.
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.
A collection of all my personal Quantum Espresso projects
Repository for codes using MachineLearning-DFT using MALA for Master in Nanoscience Materials Simulation Subject
A curated list of delightful Quantum ESPRESSO resources and tools
A python package to help with quantum espresso calculations. Prepares inputs, parses outputs, performs analysis.
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