22-Mar-2024, 14:09:31
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 922
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Training set
Set size = 639
R2 = 0.964
MAE = 0.088
RMSE = 0.116
Mean Bias Error = 0.009
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.115
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Validation set
Set size = 213
R2 = 0.949
MAE = 0.102
RMSE = 0.132
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.132
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Test set
Set size = 70
R2 = 0.814
MAE = 0.096
RMSE = 0.156
Mean Bias Error = -0.009
Mean Absolute Percentage Error = 0.090
Error Standard Deviation = 0.156
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OUTLIERS (TEST SET)
01) 21.vasp    Error: -0.52 eV    (index=13)
02) 29.vasp    Error: -0.52 eV    (index=21)
03) 42.vasp    Error: -0.52 eV    (index=36)
04) 50.vasp    Error: -0.52 eV    (index=45)
