crystallography
crystallography-open-database
Crystallography Open Database (COD) — Full Snapshot
A complete mirror of the Crystallography Open Database (COD) as a single Parquet file, combining all crystallographic metadata with the raw CIF file content in one queryable dataset.
Snapshot Details
Field
Value
Snapshot date
2026-07-06
Metadata fetched
2026-07-06 18:51 (UTC+2) — 533,486 entries
CIF files downloaded
2026-07-06 18:34–21:58 — 533,862 files
Total rows
533,486 (metadata) — 411… See the full description on the dataset page: https://huggingface.co/datasets/LMucko/crystallography-open-database.Crystallography-Open-Database-XRD-Patterns
Crystallography Open Database — Synthetic XRD Patterns
436,196 synthetic powder X-ray diffraction (XRD) patterns generated from every CIF file in the Crystallography Open Database (COD).
What's in the dataset
Each pattern is a simulated powder diffractogram computed from a published crystal structure. The dataset covers the full chemical and structural diversity of COD: metals, minerals, organics, MOFs, and everything in between. No measured (experimental) patterns are… See the full description on the dataset page: https://huggingface.co/datasets/ohlstrom/Crystallography-Open-Database-XRD-Patterns.ru_en_Crystallography_and_Spectroscopywikipedia_crystallography_analyticalcrystallography-toolchainwikipedia_crystallography_analytical