18-Mar-2024, 16:12:07
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GNN TRAINING AND PERFORMANCE
Best epoch: 120
Dataset Size = 700
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Training set
Set size = 420
R2 = 0.967
MAE = 0.091
RMSE = 0.117
Mean Bias Error = 0.003
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.117
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Validation set
Set size = 140
R2 = 0.942
MAE = 0.110
RMSE = 0.145
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.145
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Test set
Set size = 140
R2 = 0.956
MAE = 0.100
RMSE = 0.130
Mean Bias Error = 0.015
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.129
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OUTLIERS (TEST SET)
01) 508.vasp    Error: 0.40 eV    (index=108)
02) 536.vasp    Error: -0.41 eV    (index=117)
