18-Mar-2024, 16:29:25
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Traditional ML algorithm Performance
Dataset Size = 800
c term coefficient = 0.02398311662410818
bv term coefficient = 4.470882708249668
ang term coefficient = 0.10050338280508132
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Training set
Set size = 480
R2 = 0.925
MAE = 0.135
RMSE = 0.173
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.047
Error Standard Deviation = 0.173
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Validation set
Set size = 160
R2 = 0.931
MAE = 0.129
RMSE = 0.157
Mean Bias Error = 0.026
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.155
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Test set
Set size = 160
R2 = 0.941
MAE = 0.120
RMSE = 0.153
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.042
Error Standard Deviation = 0.153
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OUTLIERS (TEST SET)
01) 1049.vasp    Error: 0.467 eV    (index=15)
