Table 2. Comparison of energy (eV f.u.–1), pore size (Å), and volume (Å3 f.u.–1) of two TiO2 phases between the DFT and global NN PES calculations, as shown in Fig. 6 .
| Phase | Z | Energy |
Pore size |
Volume |
|||
| DFT | NN | DFT | NN | DFT | NN | ||
| 87 | 8 | 0.05 | 0.07 | 6.32 | 6.40 | 53.86 | 54.21 |
| 139 | 16 | 0.10 | 0.10 | 7.31 | 7.35 | 57.68 | 57.90 |