A clean Jupyter notebook demonstrating how to construct and visualise reaction free-energy profiles (ΔG) using Python, NumPy, and Matplotlib. Includes examples of two-path, branched, and three-way cheletropic/Diels–Alder mechanistic pathways, with Hartree-to-kJ/mol conversion, safety checks, smoothing functions, and publication-quality figures.
python chemistry data-visualization scientific-visualization computational-chemistry matplotlib physical-chemistry reaction-coordinate reaction-profiles energy-diagrams mechanistic-chemistry
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Updated
Nov 17, 2025 - Jupyter Notebook