Exploring celecoxib polymorph landscape using AIMNet2 machine learning interatomic potential
Peikun Zheng, Yuriy A. Abramov, Changquan Calvin Sun, Olexandr Isayev · Chemical Science · 2026
of the most stable known polymorph. Hybrid-DFT calculations yield a similar low-energy landscape in which multiple polymorphs remain thermodynamically competitive. Finite-temperature analyses further expose the limits of static-lattice models for ultra-soft crystals such as form I. Beyond celecoxib, the framework supplies physically motivated targets for experimental polymorph screening and a transferable strategy for crystal-structure prediction across flexible drug molecules.