The accurate construction of solvated molecular systems is a foundational step in computational chemistry and molecular dynamics (MD) simulations. In such simulations, it is critical to reproduce, as closely as possible, the chemical or biological environment in which a solute (e.g., a protein, nucleic acid, small organic molecule, or nanomaterial) resides. Solvent molecules, cosolutes, and their spatial arrangement can drastically affect the structure, stability, dynamics, and function of the solute molecule . For example, water molecules play a critical role in determining the folding and stability of biomolecules, while in drug design, solvation structures influence solubility, binding affinities, and conformational ensembles . Similarly, in materials science, solvation effects often govern reaction mechanisms, nucleation, and the structural behavior of surfaces or interfaces .