19-Mar-2024, 11:22:47
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Traditional ML algorithm Performance
Dataset Size = 217
c term coefficient = 0.009846824043606903
bv term coefficient = -0.29884458114357115
ang term coefficient = 0.13931838486295614
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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
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Validation set
Set size = 43
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
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Test set
Set size = 43
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
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OUTLIERS (TEST SET)
01) 0.vasp    Error: 0.963 eV    (index=0)
