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Peter Gross

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Open access Oct 2026

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

This work assesses 464 ICSD structures from 1913 to 1929 using two independent tools: Eir v1.4.2 (bond valence sums, global instability index) and MaplePy (Madelung part of lattice energy).

Peter Gross, Nik Reeves-McLaren · Acta Crystallographica. Sect... · 0 citations