To the best of our knowledge there is only a single study of the reaction dynamics of a transition-metal complex with explicit solvent with repeated sampling of the reaction step. This study on Fe-oxomediated C-H functionalization reactions by Joy et. al used kinetic energies, quantum numbers and velocities to distinguish between two different dynamic reaction pathways. While they also used ML for feature selection, their focus is on physical chemical factors that impact reactivity. Our focus lies on the investigation of structural changes to ease interpretation and to facilitate causality analysis, which has never been attempted for chemical reactions but opens a completely new angle on how to understand reactivity.