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![Recent advances in the interface structure prediction for heteromaterial systems](https://image.oaes.cc/f65de50f-488f-4e31-9f01-44c64ad80252/jmi3024.fig.3.jpg)
Figure 3. (A) Flow chart of an interface structure prediction method using the CALYPSO method; (B) Stable structures of s-GB, r-GB, and p-GB of rutile TiO2. The light and dark blue balls represent six- and five-coordinated Ti, respectively. The red, orange, and pink balls represent three-, four-, and five-coordinated O atoms, respectively. Reproduced with permission[35]. Copyright 2020, Elsevier. CALYPSO: Crystal Structural Analysis by Particle Swarm Optimization.