18-Mar-2024, 15:48:31
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GNN TRAINING AND PERFORMANCE
Best epoch: 116
Dataset Size = 400
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Training set
Set size = 240
R2 = 0.957
MAE = 0.102
RMSE = 0.130
Mean Bias Error = -0.034
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.126
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Validation set
Set size = 80
R2 = 0.923
MAE = 0.131
RMSE = 0.176
Mean Bias Error = -0.022
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.175
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Test set
Set size = 80
R2 = 0.914
MAE = 0.128
RMSE = 0.194
Mean Bias Error = -0.012
Mean Absolute Percentage Error = 0.048
Error Standard Deviation = 0.194
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.65 eV    (index=21)
02) 163.vasp    Error: 0.97 eV    (index=28)
