semvec/pypi-packages huggingface dataset:
diffusivity 0.1.1
diffusivity calculates the diffusion properties by processing trajectory files
License: mit
Keywords: material science,simulation

# The Diffusivity code

This python code enables the calculation of the diffusion coefficients following an *ab initio* molecular dynamics (AIMD) calculation using VASP. The code only requires a series of `XDATCAR` files with the format `XDATCAR_n` (where `n` is an integer), and it will combine the files together and peform the diffusion analysis.