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aimsgb

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

ase_ani

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

auto-review-generator

自动读取本地pdf文献并提取标题、作者、摘要和结论生成综述。Read and translate English literature to generate review automatically.

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

cxxopts

Lightweight C++ command line option parser

dft-book

A book on modeling materials using VASP, ase and vasp

fold2bloch-wien2k

Unfolding of first-principle electronic band structure

gb_code

A grain boundary generation code

grasp

General Relativistic Atomic Structure Package

hefei-namd

ab-initio nonadiabatic molecular dynamics program

hybrid-perovskites

DFT optimised crystal structures of inorganic and hybrid halide perovskites

jac.jl

Jena Atomic Calculator

juddofeltsolver

Small program to solve Judd-Ofelt problems

macrodensity

Analyse VASP density & potential grids using python

nnp_code

optparse

C++ implementation of optparse (header-only fork of https://github.com/weisslj/cpp-optparse)

pyband

band plot using python matplotlib

pydmet

dmet interface

pygra

Python library to compute different properties of tight binding models

pyprocar

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

python-2d-simulation-of-schrodinger-equation

Une simulation de l'évolution d'un paquet d'onde gaussien

python_plot_examples

some useful python scripts

qexsd

Quantum Espresso tools for XML Schema based Documents

qmpython

Quantum Mechanics and Schrodinger Equation Solvers in Python.

sumo

Heavyweight plotting tools for ab initio calculations

syllzp.github.io

upho

Band unfolding for phonons

usefulpythonsnippet

Some useful python scrippets

vasp

A collection of scripts to interpret/organize VASP output files

vasp-1

Python program to evaluate off-resonance Raman activity using VASP code as the backend.