Science Advances

Supplementary Materials

This PDF file includes:

  • section S1. The most straightforward method to determine the structure and energy of single grain boundary.
  • section S2. Descriptors used for the regression analysis in this study.
  • section S3. The results obtained through the linear regression method.
  • section S4. Predictions for 12 grain boundary structures using the virtual screening method.
  • section S5. Effect of the training data selection.
  • section S6. Effect of the parameters for the regression analysis.
  • fig. S1. Plot of the calculated grain boundary energies by the all-candidate calculation method.
  • fig. S2. Descriptors for the SVR analysis.
  • fig. S3. Predicted grain boundary energies through linear regression method.
  • fig. S4. Predictions for 12 grain boundary structures using the virtual screening method.
  • fig. S5. Predicted grain boundary energies with two of four kinds of grain boundary as the training data.
  • fig. S6. Predicted grain boundary energies under over-fitting.

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