18-Mar-2024, 16:26:17
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GNN TRAINING AND PERFORMANCE
Best epoch: 181
Dataset Size = 800
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Training set
Set size = 480
R2 = 0.965
MAE = 0.087
RMSE = 0.114
Mean Bias Error = -0.003
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.114
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Validation set
Set size = 160
R2 = 0.956
MAE = 0.102
RMSE = 0.142
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.142
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Test set
Set size = 160
R2 = 0.938
MAE = 0.098
RMSE = 0.150
Mean Bias Error = 0.020
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.148
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.71 eV    (index=21)
02) 163.vasp    Error: 1.03 eV    (index=28)
