18-Mar-2024, 15:38:25
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Traditional ML algorithm Performance
Dataset Size = 100
c term coefficient = 0.030805841573417602
bv term coefficient = 3.3647487389893302
ang term coefficient = 0.08580662766860427
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Training set
Set size = 60
R2 = 0.922
MAE = 0.112
RMSE = 0.150
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.150
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Validation set
Set size = 20
R2 = 0.817
MAE = 0.152
RMSE = 0.181
Mean Bias Error = -0.041
Mean Absolute Percentage Error = 0.048
Error Standard Deviation = 0.176
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Test set
Set size = 20
R2 = 0.814
MAE = 0.152
RMSE = 0.218
Mean Bias Error = -0.070
Mean Absolute Percentage Error = 0.048
Error Standard Deviation = 0.207
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.673 eV    (index=14)
