18-Mar-2024, 15:38:25
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Traditional ML algorithm Performance
Dataset Size = 100
c term coefficient = 0.028599251070376964
bv term coefficient = 4.079959233773273
ang term coefficient = 0.07327628464403453
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Training set
Set size = 60
R2 = 0.907
MAE = 0.127
RMSE = 0.163
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.042
Error Standard Deviation = 0.163
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Validation set
Set size = 20
R2 = 0.898
MAE = 0.108
RMSE = 0.138
Mean Bias Error = 0.030
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.135
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Test set
Set size = 20
R2 = 0.832
MAE = 0.153
RMSE = 0.208
Mean Bias Error = -0.041
Mean Absolute Percentage Error = 0.049
Error Standard Deviation = 0.204
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.623 eV    (index=14)
