This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• CIF_files.zip: CIF files for the manually cleaned structures (original) and for the DFT optimized structures + DDEC charges (for the method refer to: https://pubs.acs.org/doi/abs/10.1021/acscentsci.9b00619). Info file reporting the manual operations for the cleaning and references.
• export_pyrene_mofs_22Sep20.aiida: AiiDA v1.3 database for the MOFs optimization. Exported using github.com/lsmo-epfl/discover-pyrene-mofs/make_export/create_groups_export.py.