vaspmd_bond

A Small Tool for Extracting Bond Length Information from XDATCAR in Vasp Molecular Dynamics

HOW TO USE

Run getbond.py and then run bondlength.py.The operation requires both POSCAR and XDATCAR files, and they must be in the same working folder

THANKS

This work draws inspiration from https://github.com/andrea-angeletti/JAX-MD-atomic-bond-length-distances-VASP And optimized it