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effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.

elphbolt

A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.

fermisee

WebApp for electronic structure visualization and phenomenology

gpt_academic

为ChatGPT/GLM提供实用化交互界面，特别优化论文阅读/润色/写作体验，模块化设计，支持自定义快捷按钮&函数插件，支持Python和C++等项目剖析&自译解功能，PDF/LaTex论文翻译&总结功能，支持并行问询多种LLM模型，支持chatglm2等本地模型。兼容文心一言, moss, llama2, rwkv, claude2, 通义千问, 书生, 讯飞星火等。

ifermi

Fermi surface generation, analysis and visualisation.

ladytools

LAttice DYnamic tools

lobsterpy

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

meansquare

A simple calculator of the mean square displacement along the principal axes from phonoPy output.

mechelastic

A Python library to calculate elastic properties of materials.

minikappa

Data and code for journal publication on "A unified understanding of minimum lattice thermal conductivity"

phono3py-power-tools

Tools for Phono(3)py power users.

phononflow

A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.

phonopy-spectroscopy

A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.

postprocessing-for-alamode

Postprocess the phonon spectra, phonon dos, atomic participation rate, mean square displacement, scattering rate, and energy cumulative and differential lattice thermal conductivity.

twod_structures

a series of python scripts to standardize 2D structures or other surface models

vasp

vasp-phonopy-sscha

vasp-workshop-chester-2019

Slides and examples for the 2019 VASP Workshop held in Chester, UK

vasptools

Commands to run VASP jobs automatically. Pre-processing or post-processing

vibrational_modes

The python file contains a set of functions to extract vibrational modes, vibrational frequencies, create an xyz file of the modes and also to make a movie from an OUTCAR file. This code is particular useful for people perfoming quantum chemical calculations using VASP.