19-Mar-2024, 11:22:47
---------------------------------------------------------
Traditional ML algorithm Performance
Dataset Size = 217
c term coefficient = 0.009846824043606903
bv term coefficient = -0.29884458114357115
ang term coefficient = 0.13931838486295614
***************
Training set
Set size = 130
R2 = 0.799
MAE = 0.083
RMSE = 0.125
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.125
***************
Validation set
Set size = 44
R2 = 0.747
MAE = 0.121
RMSE = 0.195
Mean Bias Error = 0.055
Mean Absolute Percentage Error = 0.047
Error Standard Deviation = 0.187
***************
Test set
Set size = 44
R2 = 0.824
MAE = 0.065
RMSE = 0.087
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.087
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 34.vasp    Error: 0.295 eV    (index=26)
