18-Mar-2024, 15:33:14
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GNN TRAINING AND PERFORMANCE
Best epoch: 234
Dataset Size = 1065
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Training set
Set size = 639
R2 = 0.971
MAE = 0.085
RMSE = 0.109
Mean Bias Error = -0.016
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.108
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Validation set
Set size = 213
R2 = 0.961
MAE = 0.092
RMSE = 0.117
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.117
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Test set
Set size = 213
R2 = 0.954
MAE = 0.093
RMSE = 0.128
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.128
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OUTLIERS (TEST SET)
01) 163.vasp    Error: 0.68 eV    (index=28)
02) 905.vasp    Error: 0.55 eV    (index=191)
