18-Mar-2024, 15:17:57
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GNN TRAINING AND PERFORMANCE
Best epoch: 158
Dataset Size = 1065
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Training set
Set size = 639
R2 = 0.968
MAE = 0.084
RMSE = 0.110
Mean Bias Error = 0.002
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.110
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Validation set
Set size = 213
R2 = 0.965
MAE = 0.094
RMSE = 0.127
Mean Bias Error = -0.001
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.127
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Test set
Set size = 213
R2 = 0.954
MAE = 0.097
RMSE = 0.125
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.125
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OUTLIERS (TEST SET)
01) 52.vasp    Error: -0.41 eV    (index=103)
02) 559.vasp    Error: 0.42 eV    (index=111)
03) 561.vasp    Error: 0.43 eV    (index=112)
