18-Mar-2024, 16:03:20
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GNN TRAINING AND PERFORMANCE
Best epoch: 126
Dataset Size = 700
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Training set
Set size = 420
R2 = 0.966
MAE = 0.091
RMSE = 0.118
Mean Bias Error = 0.010
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.118
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Validation set
Set size = 140
R2 = 0.956
MAE = 0.100
RMSE = 0.136
Mean Bias Error = -0.003
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.136
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Test set
Set size = 140
R2 = 0.937
MAE = 0.113
RMSE = 0.151
Mean Bias Error = 0.011
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.151
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OUTLIERS (TEST SET)
01) 52.vasp    Error: -0.50 eV    (index=103)
02) 561.vasp    Error: 0.51 eV    (index=112)
