For the comparison of the categorization of conformers with TABS and with heavy-atom RMSD, we calculated confusion matrices. As the categorization for two conformers of an ensemble being the same or different is currently most commonly understood by using an RMSD threshold, the TABS categorization of two conformers into the same or different was compared to it. To account for the dependency of an appropriate RMSD threshold on the size of a molecule, thresholds in the interval [0.2, 2.4] were scanned. At each RMSD threshold, a confusion matrix was calculated as shown in Figure and an overall confusion matrix per RMSD threshold obtained by summing up all molecules' confusion matrices. At each chosen threshold, the RMSD categorization was assumed as the ground truth and the TABS categorization as the prediction. Each confusion matrix was analyzed for two metrics, the positive predictive value (PPV, also known as precision) and the negative predictive value (NPV):