afonari

emc

Effective Mass Calculator for Semiconductors

afonari.github.io

afonari.com

raman-sc

Python scripts to evaluate off-resonance Raman activity using different PBC codes as the back-ends.

scholar-scrapy

Google Scholar scrapper and analyzer.

DeltaCodesDFT

Scripts needed to generate the Delta factor for two solid state DFT codes within the PBE formalism

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

enumlib

Derivative structure enumeration library

esl-store

homerwave

hosts

i-pi

i-PI: a universal force engine

libbeef

Library for Bayesian error estimation functionals for use in density functional theory codes

libmbd

Many-body dispersion library

libpspio-qe

matminer

data mining for Materials Science

mini-vector-android

A simpler Matrix client for Android, with fewer permissions and dependencies

opal2

optimize pseudopotentials using genetic algorithm in HPC environment

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

packmol

Packmol - Initial configurations for molecular dynamics simulations

phonopy

Phonon code

q-e

Mirror of Quantum ESPRESSO, updated every official release

q-e_schrodinger

qe

qe-libpspio

Official mirror of Quantum ESPRESSO

qeschema

qexsd

Quantum Espresso tools for XML Schema based Documents

scikit-learn

scikit-learn: machine learning in Python

scipy_proceedings

Tools used to generate the SciPy conference proceedings

sginfo

SgInfo - Space Group Info

spglib

C library for finding and handling crystal symmetries