Geometries. The data collection process in ULaMDyn is organized in a modular fashion, with a specific class called GetCoords() dedicated to reading geometries from Newton-X trajectories. This class simplifies the process by automatically extracting all the molecular geometries from the available trajectories. When executed, it systematically reads all the geometries provided in the standard Newton-X output (dyn.out or .h5), ensuring comprehensive data acquisition. In the subsequent printout (Figure ), the GetCoords() object lists all available trajectories detected in the folder, along with the corresponding atomic labels, which can be used for the generation of SOAP descriptors. These labels can be utilized, for example, to calculate mass-weighted coordinates when necessary.