18-Mar-2024, 15:24:29
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GNN TRAINING AND PERFORMANCE
Best epoch: 119
Dataset Size = 1065
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Training set
Set size = 639
R2 = 0.964
MAE = 0.088
RMSE = 0.116
Mean Bias Error = 0.009
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.115
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Validation set
Set size = 213
R2 = 0.949
MAE = 0.102
RMSE = 0.132
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.132
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Test set
Set size = 213
R2 = 0.961
MAE = 0.100
RMSE = 0.134
Mean Bias Error = 0.009
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.134
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OUTLIERS (TEST SET)
01) 108.vasp    Error: 0.43 eV    (index=14)
02) 46.vasp    Error: -0.41 eV    (index=86)
03) 556.vasp    Error: 0.41 eV    (index=106)
04) 625.vasp    Error: -0.62 eV    (index=123)
05) 720.vasp    Error: 0.41 eV    (index=142)
