19-Mar-2024, 11:22:47
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Traditional ML algorithm Performance
Dataset Size = 217
c term coefficient = 0.016769578648895958
bv term coefficient = 0.4371601618893973
ang term coefficient = 0.1287661563126263
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Training set
Set size = 131
R2 = 0.810
MAE = 0.086
RMSE = 0.121
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.121
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Validation set
Set size = 43
R2 = 0.732
MAE = 0.101
RMSE = 0.193
Mean Bias Error = -0.049
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.187
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Test set
Set size = 43
R2 = 0.813
MAE = 0.076
RMSE = 0.099
Mean Bias Error = -0.025
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.096
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OUTLIERS (TEST SET)
01) 88.vasp    Error: 0.298 eV    (index=40)
