18-Mar-2024, 15:54:10
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GNN TRAINING AND PERFORMANCE
Best epoch: 70
Dataset Size = 500
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Training set
Set size = 300
R2 = 0.967
MAE = 0.093
RMSE = 0.118
Mean Bias Error = -0.005
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.118
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Validation set
Set size = 100
R2 = 0.948
MAE = 0.103
RMSE = 0.140
Mean Bias Error = -0.010
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.140
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Test set
Set size = 100
R2 = 0.926
MAE = 0.112
RMSE = 0.172
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.171
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.60 eV    (index=21)
02) 163.vasp    Error: 0.96 eV    (index=28)
