What question did this study set out to answer?

This research aims to develop a toolkit for analyzing surface hopping trajectory data, enhancing mechanistic understanding.

March 29, 2026Digital Discovery1 citationsOpen Access

shnitsel-tools: A Toolkit for the Full Lifecycle of Surface Hopping Trajectory Data

KHKevin HöllringFriedrich-Alexander-Universität Erlangen-Nürnberg TRTheodor Everley RöhrkastenFriedrich-Alexander-Universität Erlangen-Nürnberg CMCarolin MüllerFriedrich-Alexander-Universität Erlangen-Nürnberg

Key Points

This research aims to develop a toolkit for analyzing surface hopping trajectory data, enhancing mechanistic understanding.
Developed shnitsel-tools for trajectory surface hopping simulations.
Integrated data extraction methods for deeper analysis.
Evaluated existing tools for functionality and gaps.
Shnitsel-tools provide access to complex parameters not available in current tools.
Facilitates enhanced extraction of mechanistic insights from simulations.

Abstract

Trajectory surface hopping (SH) simulations are essential for modeling excited-state dynamics, yet their analysis remains complex and fragmented. Existing tools provide access to basic quantities, but extracting deeper mechanistic insight,...

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