19-Mar-2024, 11:22:47
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Traditional ML algorithm Performance
Dataset Size = 217
c term coefficient = 0.01887865677905011
bv term coefficient = -0.18214648083232166
ang term coefficient = 0.15236060084531206
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Training set
Set size = 131
R2 = 0.801
MAE = 0.103
RMSE = 0.148
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.148
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Validation set
Set size = 43
R2 = 0.800
MAE = 0.077
RMSE = 0.102
Mean Bias Error = -0.006
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.102
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Test set
Set size = 43
R2 = 0.771
MAE = 0.077
RMSE = 0.099
Mean Bias Error = -0.014
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.098
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OUTLIERS (TEST SET)
01) 34.vasp    Error: 0.321 eV    (index=26)
