18-Mar-2024, 15:38:25
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Traditional ML algorithm Performance
Dataset Size = 100
c term coefficient = 0.022652528853181315
bv term coefficient = 6.256898610903464
ang term coefficient = 0.06620644548229701
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Training set
Set size = 60
R2 = 0.869
MAE = 0.123
RMSE = 0.166
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.166
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Validation set
Set size = 20
R2 = 0.884
MAE = 0.146
RMSE = 0.187
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.048
Error Standard Deviation = 0.187
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Test set
Set size = 20
R2 = 0.886
MAE = 0.135
RMSE = 0.204
Mean Bias Error = -0.010
Mean Absolute Percentage Error = 0.070
Error Standard Deviation = 0.204
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OUTLIERS (TEST SET)
01) 1034.vasp    Error: -0.660 eV    (index=10)
