The present work investigates the morphological behavior of Xanthone, an aromatic heterocyclic compound from the polyphenolic xanthone family. In particular, the study examines how crystal morphology and growth kinetics depend on three different solvents (acetone, acetonitrile, and toluene). This aspect is of great relevance in the pharmaceutical, chemical, and engineering fields, as different crystal morphologies of the same compound can exhibit distinct properties and suitability for specific applications. The analysis was conducted through a dual approach: experimental crystallization and molecular dynamics (MD) simulations. The aim is to assess whether the internal energy at the crystal–solvent interface alone, obtained computationally, could serve as a reliable predictor of experimental crystal growth trends and interfacial properties.