18-Mar-2024, 15:44:07
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GNN TRAINING AND PERFORMANCE
Best epoch: 75
Dataset Size = 300
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Training set
Set size = 180
R2 = 0.955
MAE = 0.105
RMSE = 0.136
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.136
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Validation set
Set size = 60
R2 = 0.937
MAE = 0.118
RMSE = 0.146
Mean Bias Error = 0.003
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.146
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Test set
Set size = 60
R2 = 0.875
MAE = 0.151
RMSE = 0.226
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.058
Error Standard Deviation = 0.226
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.89 eV    (index=21)
02) 163.vasp    Error: 0.90 eV    (index=28)
