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2019_workshop

2020_webinar

aflowpi

Minimalist infrastructure for high-throughput calculations

aimsgb

Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)

ase-espresso

ase interface for Quantum Espresso

charged-defects

charged defect analysis

deep-learning-papers-reading-roadmap

Deep Learning papers reading roadmap for anyone who are eager to learn this amazing tech!

defectswiththeboys

Collection of Python modules & functions to perform and process solid-state defect calculations

dynaphopy

Phonon anharmonicity analysis from molecular dynamics

emc

Effective Mass Calculator for Semiconductors

fermi-surface

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

gbpy

GBpy is an opensource python package for calculating the geometric properties of interfaces in crystals.

gosam

generator of simple atomistic models

gqca_alloys

Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)

grain-boundary-genie

My work at Argonne during summer 2016.

hybrid-perovskites

DFT optimised crystal structures of inorganic and hybrid halide perovskites

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.

maptool

Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.

mctools

Quick tools for materials chemistry

modemap

A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.

mpinterfaces

Python package that enables high throughput analysis of interfaces(ligands/solvent/hetero-structures) using VASP, VASPsol and materialsproject tools

ntfsx

Mac NTFS 支持工具，使用electron-vue，muse-ui实现 ，界面漂亮，开源免费

occupation-matrix-control-in-vasp

Occupation matrix control modification VASP

pseudo_dojo

Python framework for generating and validating pseudo potentials

py-sc-fermi

Python implementation of SC-Fermi

pyband

band plot using python matplotlib

pychemia

Python Materials Discovery Framework

pylada-defects

A computational framework to automate point defect calculations

pylada-light

A physics computational framework for python and ipython

pyprocar

A python package for analyzing PROCAR files obtained from VASP and Abinit