18-Mar-2024, 16:02:36
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GNN TRAINING AND PERFORMANCE
Best epoch: 149
Dataset Size = 600
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Training set
Set size = 360
R2 = 0.964
MAE = 0.094
RMSE = 0.121
Mean Bias Error = -0.010
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.121
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Validation set
Set size = 120
R2 = 0.966
MAE = 0.100
RMSE = 0.128
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.128
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Test set
Set size = 120
R2 = 0.958
MAE = 0.096
RMSE = 0.129
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.129
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OUTLIERS (TEST SET)
01) 536.vasp    Error: -0.51 eV    (index=117)
