19-Mar-2024, 10:52:38
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GNN TRAINING AND PERFORMANCE
Best epoch: 111
Dataset Size = 1000
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Training set
Set size = 600
R2 = 0.966
MAE = 0.087
RMSE = 0.110
Mean Bias Error = -0.024
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.108
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Validation set
Set size = 200
R2 = 0.941
MAE = 0.101
RMSE = 0.148
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.148
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Test set
Set size = 200
R2 = 0.956
MAE = 0.100
RMSE = 0.141
Mean Bias Error = -0.022
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.140
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OUTLIERS (TEST SET)
01) 365.vasp    Error: 0.77 eV    (index=68)
02) 46.vasp    Error: -0.51 eV    (index=86)
03) 625.vasp    Error: -0.61 eV    (index=123)
