The ligand-solvent library developed in this study represents an initial step toward systematically modulating interparticle interactions through tailored ligand-solvent combinations. Future expansions will explore a broader range of ligands and solvents, including polar and supramolecular systems. In addition, with advancements in atomic-level precision syntheses of NCs, 51 AI-assisted chemical syntheses, and in-solution ligand characterization techniques, the experimental validation of precise ligand shell structures and interparticle interactions appears increasingly feasible. Our computational ligand-solvent library design provides valuable theoretical insight for the bottom-up assembly of "artificial crystals," driving forward material design and device integration across length scales.