Semiemperical quasiharmonic thermal elasticity

A tool to get the download link of the Baidu netdisk / 一个获取百度网盘分享链接下载地址的工具

A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermocepstrum"]

Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP

Analysis of Molecular Dynamics trajectories

This code is used to calculate autocorrelations functions of time series calculated using molecular simulation codes like NAMD.

Analysis of Molecular Dynamics trajectories

This code computes structure factors using the PME approach. Either the electron density structure factor can be computed for X-ray scattering (uses form factors), or the total charge density can b…

postprocessing programs for MD conducted with VASP