Upon selecting a suitable measure, using the AIMSim Measure Search task or heuristics, one can verify the efficacy by quantifying the correlation with the nearest and furthest neighbors. The correlation with the nearest neighbor properties should be close to 1. Conversely, the correlation with the furthest neighbor properties should be close to 0. AIMSim creates a parity plot with the Pearson correlation coefficient as a legend, as illustrated in Supporting Information S5.