18-Mar-2024, 16:01:34
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GNN TRAINING AND PERFORMANCE
Best epoch: 63
Dataset Size = 600
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Training set
Set size = 360
R2 = 0.963
MAE = 0.101
RMSE = 0.129
Mean Bias Error = -0.031
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.125
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Validation set
Set size = 120
R2 = 0.936
MAE = 0.114
RMSE = 0.158
Mean Bias Error = -0.032
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.154
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Test set
Set size = 120
R2 = 0.950
MAE = 0.108
RMSE = 0.141
Mean Bias Error = -0.032
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.137
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OUTLIERS (TEST SET)
01) 536.vasp    Error: -0.44 eV    (index=117)
