Table 6 Comparison between BDEs predicted by ASNN and BDEs predicted as the average of BDEs for the bonds of the same type in the training set a
From: A big data approach to the ultra-fast prediction of DFT-calculated bond energies
Fixed values | ASNN | ||||||
|---|---|---|---|---|---|---|---|
Bonds | RMSD | MaxError | MAD | RMSD | MaxError | MAD | R 2 |
C-C | 21.64 | 62.88 | 16.56 | 5.47 | 22.95 | 3.72 | 0.938 |
C-H | 15.48 | 58.64 | 12.94 | 3.68 | 22.64 | 2.20 | 0.944 |
C-N | 20.57 | 65.28 | 15.65 | 6.70 | 17.33 | 5.02 | 0.955 |
C-O | 14.18 | 46.63 | 10.87 | 5.42 | 16.67 | 3.87 | 0.979 |
C-S | 11.03 | 23.36 | 8.85 | 4.29 | 10.46 | 3.20 | 0.950 |
H-N | 13.20 | 33.17 | 10.17 | 8.31 | 34.99 | 5.19 | 0.586 |
H-O | 22.65 | 44.56 | 15.62 | 12.46 | 22.54 | 9.53 | 0.586 |
N-N | 21.81 | 42.80 | 18.12 | 10.10 | 15.12 | 8.47 | 0.736 |
N-O | 8.65 | 15.21 | 7.44 | 7.58 | 17.63 | 5.07 | 0.827 |
O-S | 1.85 | 2.55 | 1.58 | 1.94 | 2.01 | 1.94 | 1.000 |