MK-2022, a GPR119 agonist, was developed by Merck & Co., Inc. for potential applications in metabolic diseases, including type-2 diabetes. A recent study used the GRACE software to predict the crystal polymorphs of this molecule and compared the prediction results with experiments. The GRACE software correctly identified a candidate structure (ranked 6 th with around 1.0 kcal/mol higher energy compared to the global minimum) matching the experimentally known polymorph for MK-2022. Our calculations also correctly predicted this experimental structure, with the lowest energy predicted structure matching experiment with an RMSD25 of 0.23 Å (Figure ). The relative stabilities of the top 5 predicted structures vary slightly as a function of temperature (Figure (h) in SI), though the rank II predicted structure has slightly lower free energy than the experimental structure at room temperature.