luzihen / AIMD_Toolkit

This a toolkit repository to read, and analysis ab initio molecular dynamics simulations

What is AIMD_Toolkit

AIMD_Toolkit is a set of Matlab scripts to process the ab-initio molecular dynamics trajectories.

Current features

With AIMD_Toolkit you can

• Read the trajectories from a VASP output XDATCAR
• Create nuclear density with the CHG format, which is readable by VESTA

Citing AIMD_Toolkit

Please cite the following paper if you use this code

• Lu, Ziheng, et al. Physical Chemistry Chemical Physics 17.48 (2015): 32547-32555.
• Lu, Ziheng, and Francesco Ciucci. Journal of Materials Chemistry A 4.45 (2016): 17740-17748.