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

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.