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abinitio

akentphonon

Config files for my GitHub profile.

alm

ase_ani

ANI-1 neural net potential with python interface (ASE)

awesome-materials-informatics

Curated list of known efforts in materials informatics

backup.sh

A Simple Bash Script To Backup Files To A Remote Machine

banddownfolder

Downfold electron/phonon/magnon/etc Hamiltonian

boltztrap_tools

BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA

critic2

Analysis of quantum chemical interactions in molecules and solids.

fermi-surface

VASP subtool to draw Fermi-Surface; creates input file for Xcrysden

hotbit

ASE density-functional tight-binding calculator

irrep

irvsp

to compute Irreducible Representations of electronic states in Vienna ab-initio Simulation Package (irvsp) -------------------- Please cite arXiv:2002.04032 when you use any code in this repository.

monolayer-add-gaussian-inz

Adds a dent with a gaussian in Z direction

nglview

Jupyter widget to interactively view molecular structures and trajectories

papers

Full data of our published papers

phonon_angular_momentum

phonon_bandplot

This script would fix the band ordering problem in phonopy-bandplot.

pyputil

Utility python code for the analysis of graphene nanomaterials

pysotropy

python interface to isotropy

python-cheatsheet

Comprehensive Python Cheatsheet

tb2j_examples

Examples for the TB2J code

vasp-tools

A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP package

vasp_scripts

vaspvib2xsf

Visualize vibrational modes from VASP calculations