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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
  1. a Each line corresponds to a type of bond between atoms of specific elements and of a specific order.