18-Mar-2024, 16:31:30
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GNN TRAINING AND PERFORMANCE
Best epoch: 253
Dataset Size = 900
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Training set
Set size = 540
R2 = 0.967
MAE = 0.083
RMSE = 0.110
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.110
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Validation set
Set size = 180
R2 = 0.964
MAE = 0.089
RMSE = 0.129
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.129
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Test set
Set size = 180
R2 = 0.952
MAE = 0.096
RMSE = 0.125
Mean Bias Error = -0.001
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.125
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OUTLIERS (TEST SET)
01) 52.vasp    Error: -0.49 eV    (index=103)
02) 561.vasp    Error: 0.40 eV    (index=112)
