18-Mar-2024, 16:01:17
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GNN TRAINING AND PERFORMANCE
Best epoch: 44
Dataset Size = 600
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Training set
Set size = 360
R2 = 0.953
MAE = 0.108
RMSE = 0.143
Mean Bias Error = -0.018
Mean Absolute Percentage Error = 0.038
Error Standard Deviation = 0.141
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Validation set
Set size = 120
R2 = 0.950
MAE = 0.111
RMSE = 0.141
Mean Bias Error = -0.010
Mean Absolute Percentage Error = 0.042
Error Standard Deviation = 0.141
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Test set
Set size = 120
R2 = 0.929
MAE = 0.115
RMSE = 0.172
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.172
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.65 eV    (index=21)
02) 163.vasp    Error: 0.88 eV    (index=28)
03) 579.vasp    Error: 0.57 eV    (index=114)
