19-Mar-2024, 10:59:11
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GNN TRAINING AND PERFORMANCE
Best epoch: 84
Dataset Size = 1000
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Training set
Set size = 600
R2 = 0.958
MAE = 0.100
RMSE = 0.131
Mean Bias Error = -0.022
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.129
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Validation set
Set size = 200
R2 = 0.944
MAE = 0.105
RMSE = 0.137
Mean Bias Error = -0.025
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.135
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Test set
Set size = 200
R2 = 0.950
MAE = 0.103
RMSE = 0.132
Mean Bias Error = -0.015
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.131
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OUTLIERS (TEST SET)
01) 536.vasp    Error: -0.44 eV    (index=117)
