18-Mar-2024, 16:15:46
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GNN TRAINING AND PERFORMANCE
Best epoch: 145
Dataset Size = 800
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Training set
Set size = 480
R2 = 0.972
MAE = 0.079
RMSE = 0.103
Mean Bias Error = 0.010
Mean Absolute Percentage Error = 0.026
Error Standard Deviation = 0.102
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Validation set
Set size = 160
R2 = 0.963
MAE = 0.094
RMSE = 0.131
Mean Bias Error = -0.003
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.131
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Test set
Set size = 160
R2 = 0.956
MAE = 0.094
RMSE = 0.124
Mean Bias Error = 0.014
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.123
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OUTLIERS (TEST SET)
01) 52.vasp    Error: -0.38 eV    (index=103)
02) 561.vasp    Error: 0.46 eV    (index=112)
