18-Mar-2024, 15:44:52
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Traditional ML algorithm Performance
Dataset Size = 300
c term coefficient = 0.026071465565657873
bv term coefficient = 4.356978563710091
ang term coefficient = 0.09652530458763592
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Training set
Set size = 180
R2 = 0.934
MAE = 0.126
RMSE = 0.166
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.166
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Validation set
Set size = 60
R2 = 0.914
MAE = 0.135
RMSE = 0.172
Mean Bias Error = -0.009
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.171
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Test set
Set size = 60
R2 = 0.890
MAE = 0.159
RMSE = 0.216
Mean Bias Error = -0.073
Mean Absolute Percentage Error = 0.053
Error Standard Deviation = 0.204
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.648 eV    (index=14)
