fig3

Figure 3. Performance comparison of machine learning models for density prediction across crystal structures. (A) Hexagonal; (B) Cubic; (C) Monoclinic; (D) Orthorhombic; (E) Trigonal; (F) Tetragonal. Bar charts compare the predictive accuracy of different machine learning models for each crystal structure, while the scatter plots show the relationship between calculated values by DFT and predictions from the best-performing model. DFT: Density functional theory.