19-Mar-2024, 11:22:47
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Traditional ML algorithm Performance
Dataset Size = 217
c term coefficient = 0.013925177590691147
bv term coefficient = 0.715300805105149
ang term coefficient = 0.1334729635837195
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Training set
Set size = 131
R2 = 0.821
MAE = 0.086
RMSE = 0.122
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.122
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Validation set
Set size = 43
R2 = 0.741
MAE = 0.104
RMSE = 0.190
Mean Bias Error = -0.049
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.184
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Test set
Set size = 43
R2 = 0.795
MAE = 0.072
RMSE = 0.094
Mean Bias Error = -0.024
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.090
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OUTLIERS (TEST SET)
01) 34.vasp    Error: 0.300 eV    (index=26)
