18-Mar-2024, 15:44:52
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Traditional ML algorithm Performance
Dataset Size = 300
c term coefficient = 0.026807605236821935
bv term coefficient = 4.044504581381987
ang term coefficient = 0.10408020789562825
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Training set
Set size = 180
R2 = 0.930
MAE = 0.127
RMSE = 0.166
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.166
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Validation set
Set size = 60
R2 = 0.925
MAE = 0.135
RMSE = 0.175
Mean Bias Error = 0.014
Mean Absolute Percentage Error = 0.049
Error Standard Deviation = 0.174
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Test set
Set size = 60
R2 = 0.890
MAE = 0.159
RMSE = 0.217
Mean Bias Error = -0.069
Mean Absolute Percentage Error = 0.052
Error Standard Deviation = 0.206
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.658 eV    (index=14)
