18-Mar-2024, 16:45:43
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Traditional ML algorithm Performance
Dataset Size = 900
c term coefficient = 0.026346685225315802
bv term coefficient = 4.333919485158205
ang term coefficient = 0.09536245340559468
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Training set
Set size = 540
R2 = 0.929
MAE = 0.126
RMSE = 0.160
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.160
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Validation set
Set size = 180
R2 = 0.905
MAE = 0.134
RMSE = 0.176
Mean Bias Error = -0.023
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.174
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Test set
Set size = 180
R2 = 0.931
MAE = 0.132
RMSE = 0.180
Mean Bias Error = -0.013
Mean Absolute Percentage Error = 0.047
Error Standard Deviation = 0.179
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OUTLIERS (TEST SET)
01) 23.vasp    Error: -0.576 eV    (index=44)
02) 46.vasp    Error: -0.679 eV    (index=86)
03) 625.vasp    Error: -0.804 eV    (index=123)
