19-Mar-2024, 11:01:46
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GNN TRAINING AND PERFORMANCE
Best epoch: 219
Dataset Size = 1000
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Training set
Set size = 600
R2 = 0.971
MAE = 0.081
RMSE = 0.103
Mean Bias Error = 0.002
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.103
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Validation set
Set size = 200
R2 = 0.969
MAE = 0.089
RMSE = 0.118
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.118
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Test set
Set size = 200
R2 = 0.964
MAE = 0.088
RMSE = 0.113
Mean Bias Error = 0.010
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.112
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OUTLIERS (TEST SET)
01) 536.vasp    Error: -0.44 eV    (index=117)
