18-Mar-2024, 16:02:47
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Traditional ML algorithm Performance
Dataset Size = 600
c term coefficient = 0.02293757325532501
bv term coefficient = 4.882960156245357
ang term coefficient = 0.09285177120294419
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Training set
Set size = 360
R2 = 0.935
MAE = 0.129
RMSE = 0.164
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.164
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Validation set
Set size = 120
R2 = 0.930
MAE = 0.139
RMSE = 0.167
Mean Bias Error = 0.015
Mean Absolute Percentage Error = 0.053
Error Standard Deviation = 0.166
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Test set
Set size = 120
R2 = 0.936
MAE = 0.137
RMSE = 0.175
Mean Bias Error = 0.010
Mean Absolute Percentage Error = 0.051
Error Standard Deviation = 0.175
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OUTLIERS (TEST SET)
01) 23.vasp    Error: -0.559 eV    (index=44)
02) 46.vasp    Error: -0.663 eV    (index=86)
