18-Mar-2024, 15:44:53
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Traditional ML algorithm Performance
Dataset Size = 300
c term coefficient = 0.02301201786256062
bv term coefficient = 4.96908998746591
ang term coefficient = 0.08658359343549192
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Training set
Set size = 180
R2 = 0.915
MAE = 0.142
RMSE = 0.183
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.049
Error Standard Deviation = 0.183
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Validation set
Set size = 60
R2 = 0.915
MAE = 0.124
RMSE = 0.161
Mean Bias Error = 0.036
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.156
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Test set
Set size = 60
R2 = 0.938
MAE = 0.138
RMSE = 0.180
Mean Bias Error = 0.004
Mean Absolute Percentage Error = 0.053
Error Standard Deviation = 0.180
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OUTLIERS (TEST SET)
01) 23.vasp    Error: -0.539 eV    (index=44)
