19-Mar-2024, 11:22:48
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Traditional ML algorithm Performance
Dataset Size = 217
c term coefficient = 0.01593480286649278
bv term coefficient = 0.48711939496142204
ang term coefficient = 0.13539446390400126
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Training set
Set size = 130
R2 = 0.840
MAE = 0.081
RMSE = 0.117
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.117
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Validation set
Set size = 44
R2 = 0.634
MAE = 0.087
RMSE = 0.111
Mean Bias Error = -0.010
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.111
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Test set
Set size = 44
R2 = 0.751
MAE = 0.101
RMSE = 0.186
Mean Bias Error = -0.044
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.181
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OUTLIERS (TEST SET)
01) 1.vasp    Error: -1.018 eV    (index=0)
