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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.

emc

Effective Mass Calculator for Semiconductors

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

main

matfunc.py

Fork of: Matfunc.Py is a 100% pure Python module for vector, matrix, and table math operations which runs on Python 2.1 or later. It neither conflicts with nor requires NumPy. Matfunc.py was written by Raymond Hettinger in 2001 and placed in the Public Domain.

matminer

data mining for Materials Science

mini-vector-android

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

modulation

Modulation of the crystal structures using phonons obtained from DFT calculations.

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

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.

scikit-learn

scikit-learn: machine learning in Python