18-Mar-2024, 16:07:32
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GNN TRAINING AND PERFORMANCE
Best epoch: 133
Dataset Size = 700
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Training set
Set size = 420
R2 = 0.961
MAE = 0.094
RMSE = 0.122
Mean Bias Error = 0.022
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.120
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Validation set
Set size = 140
R2 = 0.956
MAE = 0.105
RMSE = 0.136
Mean Bias Error = 0.004
Mean Absolute Percentage Error = 0.038
Error Standard Deviation = 0.136
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Test set
Set size = 140
R2 = 0.959
MAE = 0.102
RMSE = 0.137
Mean Bias Error = 0.015
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.136
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OUTLIERS (TEST SET)
01) 177.vasp    Error: -0.49 eV    (index=32)
02) 625.vasp    Error: -0.58 eV    (index=123)
