18-Mar-2024, 15:50:05
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Traditional ML algorithm Performance
Dataset Size = 400
c term coefficient = 0.026213494424285454
bv term coefficient = 4.5835307499813975
ang term coefficient = 0.08936296117837252
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Training set
Set size = 240
R2 = 0.931
MAE = 0.127
RMSE = 0.162
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.162
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Validation set
Set size = 80
R2 = 0.929
MAE = 0.137
RMSE = 0.177
Mean Bias Error = -0.014
Mean Absolute Percentage Error = 0.051
Error Standard Deviation = 0.177
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Test set
Set size = 80
R2 = 0.907
MAE = 0.153
RMSE = 0.203
Mean Bias Error = -0.057
Mean Absolute Percentage Error = 0.052
Error Standard Deviation = 0.194
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.644 eV    (index=14)
02) 265.vasp    Error: -0.610 eV    (index=43)
