19-Mar-2024, 11:22:47
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Traditional ML algorithm Performance
Dataset Size = 217
c term coefficient = 0.01870457301812377
bv term coefficient = -0.15494728570938854
ang term coefficient = 0.1550429841326099
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Training set
Set size = 130
R2 = 0.826
MAE = 0.099
RMSE = 0.144
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.042
Error Standard Deviation = 0.144
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Validation set
Set size = 44
R2 = 0.547
MAE = 0.096
RMSE = 0.124
Mean Bias Error = -0.010
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.123
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Test set
Set size = 44
R2 = 0.759
MAE = 0.080
RMSE = 0.102
Mean Bias Error = -0.015
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.101
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OUTLIERS (TEST SET)
01) 34.vasp    Error: 0.322 eV    (index=26)
