18-Mar-2024, 15:19:43
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GNN TRAINING AND PERFORMANCE
Best epoch: 117
Dataset Size = 1065
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Training set
Set size = 639
R2 = 0.967
MAE = 0.089
RMSE = 0.116
Mean Bias Error = -0.009
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.116
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Validation set
Set size = 213
R2 = 0.955
MAE = 0.096
RMSE = 0.125
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.125
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Test set
Set size = 213
R2 = 0.947
MAE = 0.101
RMSE = 0.135
Mean Bias Error = -0.011
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.135
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OUTLIERS (TEST SET)
01) 286.vasp    Error: -0.47 eV    (index=49)
02) 561.vasp    Error: 0.45 eV    (index=112)
