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TCOD / PCOD polyDB 20261020 (Inorg / Full, 3 databases in total)

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@PolyXRD PolyXRD released this 01 Nov 01:26
· 3 commits to main since this release
20261020
bc5336a

PolyXRD external phase database (polyDB v1). This release publishes three TCOD and PCOD databases, mutually exclusive with the COD-series databases; install one or several as needed — after extraction you get a .polyDB directory of the same name; point the external database path in PolyXRD at it (local disk / external drive / NAS all work, opened read-only, no write-back).

Database Asset Phase count Peak count Site count Uncompressed zip size
TCOD-Inorg TCOD-Inorg-20261020.polyDB.zip 46,541 3,767,731 754,606 55,138,528 B (52.6 MiB) 31.5 MB
TCOD-Full TCOD-Full-20261020.polyDB.zip 359,307 35,039,291 22,178,424 714,704,055 B (681.6 MiB) 466.6 MB
PCOD-Inorg PCOD-Inorg-20261020.polyDB.zip 1,061,817 106,160,732 32,522,180 1,481,618,146 B (1413.0 MiB) 936.9 MB
  • TCOD-Inorg = TCOD (theoretical calculated structures) entries judged inorganic; TCOD-Full = the full TCOD (the extra part is mainly C/H organic phases, about 320,000 phases each).
  • PCOD-Inorg = the full PCOD. There is no PCOD-Full: the 1,061,962 is_inorg entries for PCOD in the manifest are all 1 (the GRINSP prediction set itself contains no organic phases), so building pcod-full would be byte-for-byte identical to pcod-inorg.
  • The 20261020 in the name is the official database sync date (this build was on 2026-10-31); the source data manifest was built at 2026-10-20 01:52:04 (see each database's meta.json.source.manifest_built_at).
  • meta.variant is tcod-inorg / tcod-full / pcod-inorg respectively, which do not conflict with the COD series' cod-inorg / cod-full and can be mounted simultaneously. PolyXRD v4.x built-in slots register only the two COD variants, so add these three databases by directory via "Custom mount" in the mount panel (kind is auto-detected as polydb).
  • PCOD has only 19 elements (O 1,042,665 phases / Si 954,474 phases dominate overwhelmingly); this is the objective composition of the GRINSP prediction set (mainly silicates/phosphates), not missing data. TCOD has 91 elements.

Convention

Fully consistent with the COD-series databases, unchanged despite the different source: Cu Kα1 λ = 1.5406 Å, d ≥ 1.0 Å, 2θ 5.0–100.76°, equivalent reflections merged by 2θ, intensity normalized to 1000, no Debye-Waller, top 100 peaks per phase by intensity, bitmap indexes the strongest 40 per phase.

Therefore this database's intensities have systematic deviations from experimental PDF cards (high-angle lines too strong); this is a fixed convention, not a defect. Nor should they be cross-checked against xinDB intensities (xinDB includes DW, d lower bound 0.7703).

Usage

unzip TCOD-Inorg-20261020.polyDB.zip            # → TCOD-Inorg-20261020.polyDB/ directory
python tools/verify_polydb.py TCOD-Inorg-20261020.polyDB   # optional: 32-item self-check

Must be extracted before use; direct mmap inside the zip is not supported.

Validation

sha256sum -c SHA256SUMS.txt    # checksums for the three zips

The sha256 of the 8 segments inside each database has been written into its own meta.json.sections, and can be re-checked together with tools/verify_polydb.py.

Acceptance for this release

All three databases passed triple acceptance, with no FAIL and no WARN:

Check TCOD-Inorg TCOD-Full PCOD-Inorg
Structure 32 items (verify_polydb.py) 32/32 32/32 32/32
200-phase sampled recomputation max|Δd| 7.9e-7 Å 9.5e-7 Å 9.1e-7 Å
200-phase sampled recomputation max|ΔI| 0.0076 0.0076 0.0076
Skipped entries 402 (0.86%) 2,986 (0.83%) 145 (0.014%)
PolyXRD reader mount + search passed passed passed

For detailed data, skip-reason classification and reproduction commands see polyDB TCOD/PCOD build report 2026-10-20 (Chinese) in the repository.

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