SHNITSEL-tools

Trajectory surface hopping (SH) simulations are widely used to study excited-state dynamics, but extracting mechanistic insight often requires extensive manual analysis and custom scripts. We introduce SHNITSEL-tools, a software package that enables automated, reproducible workflows for analyzing, filtering, and visualizing SH data. By enabling efficient comparisons across systems and methods, the toolkit supports benchmarking and helps identify key parameters governing photoinduced chemical reactions.

As a demonstration, we perform a comparative analysis across chemical space for a series of related compounds, namely CₙH₂ₙ (n = 2–4) and CH₂NH₂⁺. The results reveal that bond torsion plays a major role in reaching hopping geometries in butene, whereas pyramidalisation dominates the photoinduced dynamics in the other systems.

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