Bicalutamide is an anti-androgen medication that is primarily used to treat prostate cancer. Extensive experimental studies have identified two Z'=1 forms, I and II, with form I found to be more stable. From our CSP calculations, candidate structures matching well with experimental structures for forms I and II (RMSD30 of 0.09 and 0.19 Å in reference to CSD structures JAYCES and JAYCES02) are sampled and ranked among the top 5 (Figure (f)). Form I is correctly predicted to be slightly more stable than form II according to r 2 SCAN-D3 although the relative ranking is sensitive to different DFT functionals due to the relatively small energy difference (Figure ). The relative stability between these two forms does not change significantly as a function of temperature (Figure (l) in SI).