22-Mar-2024, 14:09:28
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 922
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Training set
Set size = 639
R2 = 0.967
MAE = 0.089
RMSE = 0.116
Mean Bias Error = -0.009
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.116
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Validation set
Set size = 213
R2 = 0.955
MAE = 0.096
RMSE = 0.125
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.125
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Test set
Set size = 70
R2 = 0.583
MAE = 0.132
RMSE = 0.234
Mean Bias Error = -0.081
Mean Absolute Percentage Error = 0.116
Error Standard Deviation = 0.220
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OUTLIERS (TEST SET)
01) 21.vasp    Error: -0.87 eV    (index=13)
02) 29.vasp    Error: -0.87 eV    (index=21)
03) 42.vasp    Error: -0.87 eV    (index=36)
04) 50.vasp    Error: -0.87 eV    (index=45)
