Based on these criteria, we filtered 54 molecules from the eMolecule database, each exhibitng over 50% structural similarity to Phz and a predicted probability of cocrystal formation (PCC) above 0.5 as shown in the Supplementary Table . Additionally, applying a threshold of <4.8 eV for the HOMO-LUMO energy gap distribution of B molecules in the CSD, we identified molecules with a low Eg as promising candidates for polar cocrystal formation with CA. To enhance feasibility and reduce costs, particularly for scaled-up synthesis, a secondary search was conducted to identify commercially available molecules meeting these criteria. Ultimately, 20 molecules were selected as potential candidates for further experimental evaluation of their co-crystallization with CA (Supplementary Table ).