18-Mar-2024, 15:28:56
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GNN TRAINING AND PERFORMANCE
Best epoch: 98
Dataset Size = 1065
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Training set
Set size = 639
R2 = 0.972
MAE = 0.082
RMSE = 0.106
Mean Bias Error = 0.010
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.105
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Validation set
Set size = 213
R2 = 0.950
MAE = 0.101
RMSE = 0.131
Mean Bias Error = 0.016
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.130
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Test set
Set size = 213
R2 = 0.953
MAE = 0.093
RMSE = 0.130
Mean Bias Error = 0.028
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.127
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OUTLIERS (TEST SET)
01) 163.vasp    Error: 0.68 eV    (index=28)
02) 318.vasp    Error: 0.43 eV    (index=54)
03) 913.vasp    Error: 0.40 eV    (index=194)
