AZD8329 is a pharmaceutical compound under development for the potential treatment of metabolic disorders including type 2 diabetes. Among the seven known crystal forms, the Z'=1 forms I and IV have been chosen for development due to their suitable material properties. The two forms are enantiotopically related, with form IV more stable at ambient conditions and form I more stable at high-temperature. From our CSP calculations, candidate structures that match well with published structures for forms I and IV (RMSD27 of 0.23 Å and 0.64 Å, in reference to structures published in Ref. ) are sampled and ranked among the top 5 of the candidate list. Form IV is found to be more stable than form I at 0K by the r 2 SCAN-D3 functional, which is in agreement with the reported stability ordering at ambient conditions. In addition, the temperature dependent stability calculations indicate form I becomes more stable than form IV with increasing temperature, in qualitative agreement with experiments.