Codes

Research Coding

• Python scripts for data extraction, plotting, post-processing, and workflow automation.
• Linux shell scripting for high-throughput calculations and file management.
• Custom analysis routines for electronic structure, molecular dynamics, and materials descriptors.
• Reproducible research workflows for preparing inputs, tracking outputs, and organizing simulation data.

Featured Scientific Plotting Code

Matplotlib OER and HER Gibbs Free Energy Plotter

A Python application for producing publication-quality Gibbs free-energy diagrams for oxygen evolution and hydrogen evolution pathways. The package includes a command-line plotting engine, a Windows graphical editor, example datasets, configurable scientific styling, and SVG, PDF, PNG, and TIFF export.

View the project, example figures, source code, and download package

Areas of Use

• VASP and Quantum ESPRESSO post-processing
• LAMMPS trajectory analysis
• Ab-initio non-adiabatic molecular dynamics (NAMD) data analysis
• Optical absorption and electronic property analysis
• Batch preparation for parameter studies
• Publication-quality plots and data tables