Streamlining the procedure of a previous publication, to arrive at the raw data necessary for training the model, four calculations need to be performed for every molecule of the training set. First, a semi-empirical QC (SQC) pre-optimization of an initial guess structure is performed, resulting in an intermediate structure ("PreOpted.xyz"). Based on this, both a SQC single-point (SP) calculation as well as a QC structure optimization with density functional theory (DFT) are performed. These yield the raw data output to determine the descriptors, as well as the refined structure "Opted.xyz", respectively. Finally, the label data is calculated with a dedicated excited state calculation, performing, for example, time-dependent DFT (TD-DFT) on the fully optimized structure. Note that the decision of adding an additional SP calculation after the pre-optimization allows to use different semi-empirical methods for generating several sets of descriptors, when choosing a different SQC method in this very short additional step.