18-Mar-2024, 16:28:29
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GNN TRAINING AND PERFORMANCE
Best epoch: 185
Dataset Size = 800
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Training set
Set size = 480
R2 = 0.966
MAE = 0.089
RMSE = 0.115
Mean Bias Error = 0.008
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.115
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Validation set
Set size = 160
R2 = 0.949
MAE = 0.109
RMSE = 0.142
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.038
Error Standard Deviation = 0.142
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Test set
Set size = 160
R2 = 0.956
MAE = 0.097
RMSE = 0.130
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.130
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OUTLIERS (TEST SET)
01) 536.vasp    Error: -0.52 eV    (index=117)
