A simulation package of phonon-phonon interaction related properties

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It i…

Phonon code

Codes for preparing/postprocessing CP2K input/output files

A tool for making data analysis and plotting scripts for thermoelectrics codes used in computational materials science.

A wrapper for many computational codes of thermal conductivity

Estimate the thermal conductivity using empirical models

A conda-smithy repository for boltztrap2.

Microsoft Word VSTO Add-In，可以插入带编号的公式和代码

A set of scripts I have written for dealing with computational chemistry data from phonopy, phono3py, boltztrap, etc. packages.

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

Tools for Phono(3)py power users.

Code to compute thermal conductivity through cepstral analysis of heat flux time series.

A collection of structures, force constants and phonon data obtained from first-principles calculations

The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical conductivities, and electronic thermal conductivities) by using …

Calculating thermal conductivity

A software to calculate thermal conductivity quickly and accurately

Spin Texture contains a C++-code as well as gnuplot scripts for generating and plotting spin textures

Calculate thermal expansion by using gruneisen formula, based on VASP and Phonopy.

DFT optimised crystal structures of inorganic and hybrid halide perovskites

超级速查表 - 编程语言、框架和开发工具的速查表，单个文件包含一切你需要知道的东西 ⚡

A code to compute the radial distribution function

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