AIMD Diffusion Error Analysis Toolkit
This package is designed to help researchers perform diffusion analysis from ab initio molecular dynamics (AIMD) simulations. It contains Python classes that can be integrated into your own analysis code, as well as an easy-to-use executable script (analyze_aimd.py) that performs diffusion analysis directly from the command line — either at a single temperature or across multiple temperatures for Arrhenius analysis.
Reference: Xingfeng He, Yizhou Zhu, Alexander Epstein, Yifei Mo*, “Statistical Variances of Diffusional Properties from Ab Initio Molecular Dynamics Simulations”, NPJ Computational Materials, 4, 18 (2018)