A century of structures: historical fidelity and computational fitness in the Inorganic Crystal Structure Database (ICSD)
- 1School of Chemical, Materials and Biological Engineering University of Sheffield Mappin Street Sheffield S1 3JD United Kingdom
Abstract
The earliest entries in the Inorganic Crystal Structure Database (ICSD) are both primary historical documents and active computational inputs. They record how the Braggs, Goldschmidt, Vegard, and others established the structural foundations of inorganic chemistry; they are also served, without distinction, to automated pipelines, machine-learning training sets, and high-throughput workflows. We assess 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). The pre-1925 median global instability index is 0.077 valence unit (v.u.), below that of modern rock salt reference data (mean 0.192 v.u.); the Braggs’ 1913 NaCl gives 0.005 v.u., Bragg’s 1922 corundum 0.001 v.u. Early crystallographers were doing simple structures and getting them right. The problem is not quality but metadata. A small number of entries carry genuine topological errors (BeO in NaCl type, SnTe in zinc blende) whose corrective information already exists in database Comments fields but is not machine-readable, not reflected in quality classifications, and relatively invisible to downstream users. We propose six automated fitness-for-purpose flags that surface these cases without removing or modifying any historical record.
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BibTeX
@article{gross2026century,
title = {{A century of structures: historical fidelity and computational fitness in the Inorganic Crystal Structure Database (ICSD)}},
author = {Peter Gross and Nik Reeves-McLaren},
journal = {Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials},
year = {2026},
month = aug,
doi = {10.1107/s2052520626007079},
url = {https://doi.org/10.1107/s2052520626007079},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - A century of structures: historical fidelity and computational fitness in the Inorganic Crystal Structure Database (ICSD)
AU - Peter Gross
AU - Nik Reeves-McLaren
PY - 2026
DA - 2026/08/10
JO - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
DO - 10.1107/s2052520626007079
UR - https://doi.org/10.1107/s2052520626007079
AB - The earliest entries in the Inorganic Crystal Structure Database (ICSD) are both primary historical documents and active computational inputs. They record how the Braggs, Goldschmidt, Vegard, and others established the structural foundations of inorganic chemistry; they are also served, without distinction, to automated pipelines, machine-learning training sets, and high-throughput workflows. We assess 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). The pre-1925 median global instability index is 0.077 valence unit (v.u.), below that of modern rock salt reference data (mean 0.192 v.u.); the Braggs’ 1913 NaCl gives 0.005 v.u., Bragg’s 1922 corundum 0.001 v.u. Early crystallographers were doing simple structures and getting them right. The problem is not quality but metadata. A small number of entries carry genuine topological errors (BeO in NaCl type, SnTe in zinc blende) whose corrective information already exists in database Comments fields but is not machine-readable, not reflected in quality classifications, and relatively invisible to downstream users. We propose six automated fitness-for-purpose flags that surface these cases without removing or modifying any historical record.
SN - 2052-5192
SN - 2052-5206
ER -