18-Mar-2024, 16:24:34
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GNN TRAINING AND PERFORMANCE
Best epoch: 236
Dataset Size = 800
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Training set
Set size = 480
R2 = 0.967
MAE = 0.089
RMSE = 0.117
Mean Bias Error = -0.010
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.116
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Validation set
Set size = 160
R2 = 0.942
MAE = 0.107
RMSE = 0.141
Mean Bias Error = 0.003
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.141
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Test set
Set size = 160
R2 = 0.948
MAE = 0.102
RMSE = 0.137
Mean Bias Error = 0.012
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.137
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.50 eV    (index=21)
02) 163.vasp    Error: 0.63 eV    (index=28)
03) 579.vasp    Error: 0.41 eV    (index=114)
