Electronic Supporting Information

The electronic supplementary information include: i) the molecular structures of the D11A8MERO benchmark set and the D11A8MERO16 subset as .xyz files and .res files with the references ii) all used .cif structure files and additional .xyz files for the case study of d1a1 iii) the raw data for the generation of statistics and pictures as .ods tables iv) PDF with additional figures, tables and investigations useful for understanding and more in-depth knowledge.