18-Mar-2024, 15:41:10
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Traditional ML algorithm Performance
Dataset Size = 200
c term coefficient = 0.025200521989314207
bv term coefficient = 5.7628459207731195
ang term coefficient = 0.06640118452941464
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Training set
Set size = 120
R2 = 0.925
MAE = 0.121
RMSE = 0.159
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.159
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Validation set
Set size = 40
R2 = 0.901
MAE = 0.158
RMSE = 0.221
Mean Bias Error = -0.039
Mean Absolute Percentage Error = 0.080
Error Standard Deviation = 0.218
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Test set
Set size = 40
R2 = 0.810
MAE = 0.155
RMSE = 0.207
Mean Bias Error = -0.072
Mean Absolute Percentage Error = 0.050
Error Standard Deviation = 0.194
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.618 eV    (index=14)
