19-Mar-2024, 11:22:46
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Traditional ML algorithm Performance
Dataset Size = 217
c term coefficient = 0.011053988583427833
bv term coefficient = -0.4549102045546065
ang term coefficient = 0.139945084424659
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Training set
Set size = 130
R2 = 0.788
MAE = 0.080
RMSE = 0.125
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.125
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Validation set
Set size = 43
R2 = 0.852
MAE = 0.072
RMSE = 0.088
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.088
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Test set
Set size = 43
R2 = 0.749
MAE = 0.122
RMSE = 0.194
Mean Bias Error = 0.056
Mean Absolute Percentage Error = 0.047
Error Standard Deviation = 0.186
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OUTLIERS (TEST SET)
01) 0.vasp    Error: 0.946 eV    (index=0)
