Data Science & ML Activities

This section provides the various python scripts I have developed for post processing density functional theory calculations.

Python Script For Energy Diagram Generation (CP2K NEB)

This python script utilizes the .ener file generated by an NEB calculation performed in CP2K (quantum chemistry and solid-state physics software package) to generate the corresponding energy diagram alongside the processed data and the energy barrier.

Software/module Prerequisites:

1) Python version 3 

2) Python modules (Glob, Pandas, Matplotlib, Seaborn, and CSV)

How to use:

1) Place script and .ener file in a directory 
2) Run Script

Download code: NanoHub | GitHub