22-Mar-2024, 14:09:30
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 922
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Training set
Set size = 639
R2 = 0.973
MAE = 0.079
RMSE = 0.103
Mean Bias Error = -0.009
Mean Absolute Percentage Error = 0.027
Error Standard Deviation = 0.103
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Validation set
Set size = 213
R2 = 0.961
MAE = 0.091
RMSE = 0.116
Mean Bias Error = -0.001
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.116
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Test set
Set size = 70
R2 = 0.644
MAE = 0.126
RMSE = 0.217
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.114
Error Standard Deviation = 0.217
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OUTLIERS (TEST SET)
01) 21.vasp    Error: -0.78 eV    (index=13)
02) 29.vasp    Error: -0.78 eV    (index=21)
03) 42.vasp    Error: -0.78 eV    (index=36)
04) 50.vasp    Error: -0.78 eV    (index=45)
