18-Mar-2024, 16:40:51
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GNN TRAINING AND PERFORMANCE
Best epoch: 197
Dataset Size = 900
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Training set
Set size = 540
R2 = 0.971
MAE = 0.081
RMSE = 0.106
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.027
Error Standard Deviation = 0.106
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Validation set
Set size = 180
R2 = 0.963
MAE = 0.091
RMSE = 0.118
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.118
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Test set
Set size = 180
R2 = 0.954
MAE = 0.092
RMSE = 0.125
Mean Bias Error = 0.014
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.124
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.45 eV    (index=21)
02) 163.vasp    Error: 0.58 eV    (index=28)
