19-Mar-2024, 11:22:48
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Traditional ML algorithm Performance
Dataset Size = 217
c term coefficient = 0.004067778953848759
bv term coefficient = 0.6314114643839764
ang term coefficient = 0.11396401843026031
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Training set
Set size = 130
R2 = 0.845
MAE = 0.060
RMSE = 0.083
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.027
Error Standard Deviation = 0.083
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Validation set
Set size = 44
R2 = 0.700
MAE = 0.117
RMSE = 0.212
Mean Bias Error = 0.054
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.205
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Test set
Set size = 44
R2 = 0.719
MAE = 0.098
RMSE = 0.198
Mean Bias Error = -0.036
Mean Absolute Percentage Error = 0.038
Error Standard Deviation = 0.194
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OUTLIERS (TEST SET)
01) 1.vasp    Error: -1.142 eV    (index=0)
