fig1

Figure 1. The architecture of the CGWGAN, including three modules of the crystal template generation, the atoms-filling in of different or the same atomic elements, and the DFT and phonon calculations. In the crystal template generation, a novel triplet of ASU ($$ \mathcal{A} $$), space group ($$ \mathcal{G} $$), and lattice constant vector ($$ \mathcal{L} $$) ensure the structural identity of crystals. CGWGAN: Crystal generative framework based on Wyckoff generative adversarial network; DFT: density functional theory; ASU: asymmetry unit.