Table 2.
Summary of the Performance of Polarizability Models for 12 Planar Molecules
| Model | Molecular Polarizability | Molecular Polarizability Tensor | MPAD | ||||
|---|---|---|---|---|---|---|---|
| APE | AUE | RMSE | APE | AUE | RMSE | APE | |
| USF-Linear | 1.65 | 1.37 | 1.51 | 4.29 | 3.08 | 3.54 | 4.19 |
| VSF-Linear | 2.08 | 1.69 | 1.93 | 4.06 | 2.46 | 2.46 | 3.41 |
| USF-Exp | 1.83 | 1.56 | 1.92 | 5.27 | 3.95 | 4.50 | 5.40 |
| VSF-Exp | 2.04 | 1.31 | 1.36 | 3.03 | 1.84 | 2.05 | 2.61 |
| USF-Amoeba | 1.92 | 1.63 | 1.77 | 4.57 | 3.11 | 3.43 | 4.25 |
| VSF-Amoeba | 2.01 | 1.47 | 1.64 | 3.24 | 2.18 | 2.25 | 3.05 |
| USF-pGM | 1.70 | 1.40 | 1.60 | 4.27 | 3.12 | 3.61 | 4.27 |
| VSF-pGM | 2.63 | 1.72 | 1.79 | 2.84 | 1.96 | 2.13 | 2.69 |
| AA | 2.53 | 1.91 | 2.02 | 19.77 | 17.56 | 22.50 | 18.85 |
| AE | 2.66 | 2.07 | 2.30 | 20.98 | 18.56 | 23.81 | 19.98 |
| AL | 2.45 | 1.85 | 2.00 | 19.89 | 17.69 | 22.72 | 19.01 |
| AT | 2.57 | 1.98 | 2.15 | 20.11 | 17.85 | 22.88 | 19.17 |
| DA | 10.90 | 9.73 | 10.90 | 27.45 | 21.81 | 29.77 | 26.75 |
| DE | 2.75 | 2.16 | 2.29 | 7.20 | 4.74 | 4.87 | 5.96 |
| DL | 2.53 | 2.05 | 2.29 | 6.44 | 3.74 | 3.47 | 4.49 |
| DT | 2.99 | 2.25 | 2.21 | 7.24 | 4.07 | 3.65 | 5.27 |
Note: (USF, VSF)-Linear, Exp, Amoeba refer to USF and VSF Thole linear, Thole exponential, and Thole Amoeba models. They all have 100% 1–2, 1–3 and 1–4 interactions. Their functional forms are identical to those in DL, DE, DT models, respectively, with updated parameters.