18-Mar-2024, 15:37:02
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GNN TRAINING AND PERFORMANCE
Best epoch: 199
Dataset Size = 1065
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Training set
Set size = 639
R2 = 0.972
MAE = 0.083
RMSE = 0.107
Mean Bias Error = -0.012
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.106
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Validation set
Set size = 213
R2 = 0.956
MAE = 0.092
RMSE = 0.126
Mean Bias Error = 0.003
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.126
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Test set
Set size = 213
R2 = 0.962
MAE = 0.091
RMSE = 0.115
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.115
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OUTLIERS (TEST SET)
01) 536.vasp    Error: -0.45 eV    (index=117)
