18-Mar-2024, 16:00:49
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GNN TRAINING AND PERFORMANCE
Best epoch: 95
Dataset Size = 600
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Training set
Set size = 360
R2 = 0.963
MAE = 0.096
RMSE = 0.126
Mean Bias Error = -0.005
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.126
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Validation set
Set size = 120
R2 = 0.958
MAE = 0.099
RMSE = 0.133
Mean Bias Error = -0.020
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.132
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Test set
Set size = 120
R2 = 0.940
MAE = 0.110
RMSE = 0.158
Mean Bias Error = -0.005
Mean Absolute Percentage Error = 0.038
Error Standard Deviation = 0.158
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.59 eV    (index=21)
02) 163.vasp    Error: 0.76 eV    (index=28)
