A century of structures: historical fidelity and computational fitness in the Inorganic Crystal Structure Database (ICSD)

Of 464 Inorganic Crystal Structure Database (ICSD) structures from 1913 to 1929, the vast majority are structurally sound, but a small number carry genuine topological errors whose corrective information exists in the database yet is invisible to automated queries. Six machine-readable fitness-for-purpose flags, which can be populated using existing tools without modifying any historical record, would bring ICSD into line with the quality metadata already provided by the CSD and the ICDD Powder Diffraction File.