18-Mar-2024, 15:38:25
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Traditional ML algorithm Performance
Dataset Size = 100
c term coefficient = 0.021247677552909388
bv term coefficient = 6.612716100611518
ang term coefficient = 0.059445024328049496
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Training set
Set size = 60
R2 = 0.874
MAE = 0.133
RMSE = 0.176
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.176
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Validation set
Set size = 20
R2 = 0.868
MAE = 0.121
RMSE = 0.157
Mean Bias Error = 0.034
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.154
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Test set
Set size = 20
R2 = 0.870
MAE = 0.145
RMSE = 0.218
Mean Bias Error = -0.010
Mean Absolute Percentage Error = 0.076
Error Standard Deviation = 0.218
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OUTLIERS (TEST SET)
01) 1034.vasp    Error: -0.717 eV    (index=10)
