A Python Script For Energy Diagram Generation (CP2K NEB)

By Kamalpreet Singh1; Oleksandr Voznyy2

1. University of Toronto 2. University of Sherbrooke (Canada)

Download (PY)

Category

Downloads

Published on

Abstract

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 appropriate raw data. 

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 

Cite this work

Researchers should cite this work as follows:

  • Kamalpreet Singh, Oleksandr Voznyy (2019), "A Python Script For Energy Diagram Generation (CP2K NEB)," https://nanohub.org/resources/31814.

    BibTex | EndNote

Tags

  1. chemistry
  2. computational chemistry
  3. CP2K
  4. density functional theory (DFT)
  5. NEB
  6. python