Fig. 4: Ternary Zn-Ti-O space.
From: Exploration of crystal chemical space using text-guided generative artificial intelligence
a Phase diagram with compositions filtered by chemical rules. b A combined phase diagram of known and generated compounds by Chemeleon for the Ti-Zn-O system. Stable materials lie on the convex hull, while metastable materials have energies above the convex hull by less than 0.15 eV/atom. c Five representative generated structures from the combined phase diagram for Ti-Zn-O system. d A t-SNE (t-distributed stochastic neighbor) plot of CrystalNN fingerprint embeddings for TiO₂ polymorphs, including both known and generated structures. It highlights three known TiO₂ polymorphs that were not generated and three generated polymorphs with distinct space groups. The gray dots represent known TiO₂ structures derived from the Materials Project database. The symbols correspond to different crystal systems in generated structures as follows: • (Triclinic), X (Monoclinic), ■ (Tetragonal), + (Orthorhombic), ♦ (Trigonal), ✦ (Cubic), and ▲ (Hexagonal). The source data are provided as a Source Data File 1.
