18-Mar-2024, 15:55:47
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Traditional ML algorithm Performance
Dataset Size = 500
c term coefficient = 0.026479418000486765
bv term coefficient = 4.4286689477788945
ang term coefficient = 0.08920250080375677
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Training set
Set size = 300
R2 = 0.935
MAE = 0.123
RMSE = 0.155
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.155
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Validation set
Set size = 100
R2 = 0.935
MAE = 0.138
RMSE = 0.182
Mean Bias Error = -0.012
Mean Absolute Percentage Error = 0.051
Error Standard Deviation = 0.182
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Test set
Set size = 100
R2 = 0.911
MAE = 0.145
RMSE = 0.191
Mean Bias Error = -0.040
Mean Absolute Percentage Error = 0.049
Error Standard Deviation = 0.187
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.642 eV    (index=14)
02) 265.vasp    Error: -0.605 eV    (index=43)
