fig4

Figure 4. (A) The convergence percentage versus the number of atoms in a unit cell of crystals generated by CGWGAN and Pyxtal, covering unary, binary, and ternary systems; (B) Filtering funnel diagram for the selection of Ba-Ru-O crystal candidates; (C) The distribution of formation energy calculated by the DFT relaxation on the Ba-Ru-O 1,156 crystal candidates. CGWGAN: Crystal generative framework based on Wyckoff generative adversarial network; DFT: density functional theory.