Additionally, the total number of geometries loaded from all these trajectories is displayed (Figure bottom). After running the read_all_trajs function (see Figure ), the processed geometries are conveniently stored as an object attribute, along with their corresponding trajectory and time step indices, allowing for easy selection of a specific geometry from a given trajectory at any time step (geoms_loader). This built-in indexing of the geoms_loader object streamlines geometry selection for rapid inspection and analysis of the structures within the simulation data. For example, the XYZ of trajectory 9 at 10.0 fs can easily accessed for molecular visualization by passing these two indices as arguments (Figure ). By providing a reference geometry file, geom.xyz, in the working directory , the software automatically computes the root mean square deviation (RMSD) between each frame of the trajectories and this reference geometry, typically the ground state minimum. In the example above, the resulting RMSD distribution reveals that most geometries are clustered around an RMSD value of approximately 0.21 Å, indicating significant deviations from the ground state. A few geometries exhibit even more significant distortions, as shown by the long tail in the distribution. (Figure ).