The dataset construction began by including all of the Z'=1 cases from the first six CCDC CSP blind tests with a few exceptions. The excluded molecules were either not drug-like or contained elements not supported by the pretrained MLFF, the charge recursive neural network (QRNN). These were Target IX, which contains iodine and resembles an organic semiconductor, and Target III, which contains boron. Targets V and VIII were able to be included by replacing bromine atoms with chlorine, for the purposes of QRNN, which were then replaced back with bromine for DFT ranking. A total of 17 molecules from the first six CCDC CSP blind tests were included.