18-Mar-2024, 15:43:57
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GNN TRAINING AND PERFORMANCE
Best epoch: 73
Dataset Size = 300
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Training set
Set size = 180
R2 = 0.956
MAE = 0.096
RMSE = 0.125
Mean Bias Error = 0.018
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.124
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Validation set
Set size = 60
R2 = 0.936
MAE = 0.139
RMSE = 0.182
Mean Bias Error = 0.016
Mean Absolute Percentage Error = 0.049
Error Standard Deviation = 0.182
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Test set
Set size = 60
R2 = 0.846
MAE = 0.162
RMSE = 0.251
Mean Bias Error = 0.031
Mean Absolute Percentage Error = 0.063
Error Standard Deviation = 0.249
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.87 eV    (index=21)
02) 163.vasp    Error: 1.12 eV    (index=28)
