A total of 18 features were calculated for 62 non-solvated cocrystal structures, comprising 51 existing cocrystals retrieved from the Cambridge Structural Database (CSD) and 11 newly discovered cocrystals from this study. Crystal-level features: Eight crystal-level features were systematically calculated using the MATMINER package. These features include mean CN_VoronoiNN (mean_CN), mean neighbor distance variation (mean_NDV), max packing efficiency (max_PE), density, vpa, packing fraction (PE), structural complexity per atom (SC_atom) and structural complexity per cell (SC_cell). Intermolecular-Level Features: Before calculating the intermolecular level features, all crystal structures were geometry-optimized using the CP2K software to to ensure accurate structural representations. The A and B molecular pairs extracted from the optimized asymmetric unit structures were selected for further analysis.The six intermolecular-level features, descripting the intermolecular interactions, were quantified through Energy Decomposition Analysis (EDA) which was peformed using Multiwfn v3.8 (dev) . The total interaction energy was decomposed into electrostatics energy (ΔE_els), electrostatics energy (ΔE_els), DFT correlation energy (ΔE_DFTc), dispersion energy (ΔE_dc), repulsion energy (ΔE_rep) and orbital interaction Energy (ΔE_orb). Molecular-Level Features: Four molecular-level features were calculated, including the dipole moment and HOMO-LUMO energy gap of both A and B components of the cocrystals. These properties were derived from the molecular geometries extracted from the optimized crystal structures. Single-point energy calculations were performed using density functional theory (DFT) with the B3LYP functional , the def2-TZVPD basis set , and Grimme D3 dispersion corrections . These computations were carried out using the Gaussian 09 software , ensuring accurate and efficient evaluation of electronic properties.