In the initial structure generation phase, RDKit was used to generate molecular conformers, which were optimized using the MMFF force field. The ten lowest energy conformers were further optimized with GFN2-xTB, and the lowest energy conformer was selected as the starting structure for the CREST simulations. For the QM9 dataset, molecules were re-optimized with xTB before undergoing CREST, despite already being optimized with DFT.