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MP polyDB 20261031 (155,204 phases)

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@PolyXRD PolyXRD released this 31 Oct 14:50
· 4 commits to main since this release
20261031
476294a

MP polyDB 20261031 (155,204 phases)

A polyDB v4 external phase database packaged from the Materials Project summary (2025-09-25) CIF library, for phase identification / matching / refinement with PolyXRD.

Contents

Item Value
Phase count 155,204 (210,579 MP summary records deduplicated by reduced formula, keeping the lowest energy_above_hull configuration per group)
Peaks 12,705,201 (K=100 per phase, by intensity descending), average 81.9 per phase
Atomic sites 2,407,784 (sidecar 17 B/site, asymmetric unit, lazy-loaded)
Uncompressed size 179 MB
Package MP-20261031.polyDB.zip (106.5 MB)

Peak convention (fully consistent with the polyDB v4 specification / COD databases)

Cu Kα1, λ=1.5406 Å; 2θ 5.00–100.76° (d ≥ 1.0 Å); equivalent reflections merged by 2θ; intensity normalized to the strongest peak = 1000; top K=100 by intensity; intensity u16 quantization.

Cell and sidecar

MP CIFs are P1 primitive cells exported by pymatgen. To guarantee "one physical line, one peak", each structure goes through primitive cell → conventional cell → asymmetric unit, entries.space_group records the real space group, and peaks are computed on the conventional cell; three-level fallback:

  • L0 (conventional-cell asymmetric unit + real SG): 138,675 phases
  • L1 (all conventional-cell atoms + P 1): 16,526 phases
  • L2 (all primitive-cell atoms + P 1): 3 phases

Validation

  • Structure layer (tools/verify_polydb.py): 32/32 PASS (all segments present, sha256, shapes, row_idx permutation, FTS5, site offsets, peak order)
  • Accuracy layer (tools/verify_mp_polydb.py, L3 100-phase sampled recomputation): max|Δd| = 8.1×10⁻⁷ Å, max|ΔI| = 0.015 (tolerance 2×10⁻⁴ Å / 0.05)
  • Search layer: in-library phase self-query top1 63/100, top5 80/100 (official COD-Inorg under the same convention: 52/100, 76/100), single search ≈0.77 s

Installation

  1. Download and extract MP-20261031.polyDB.zip;
  2. PolyXRD → menu "Database ▸ External Database Management…" → Add → select the extracted MP-20261031.polyDB directory;
  3. Select that database as the search data source.

Notes

  • entries.eid = MP number (e.g. mp-3207172 → 3207172); the 3 mvc-* entries fall in the 900-million number range;
  • tier = 2 (DFT theoretical structures, not experimental PDF cards);
  • entries.cif_rel points to the source CIF file name, traceable entry by entry;
  • Build/validation code is in this repository's tools/build_mp_polydb.py, tools/verify_mp_polydb.py (commit 2acdf85).

Checksum

ccfccf535f1c5fcdbcd7c06d57c14b5aa02bc1fb09fb23478883177323a16c22  MP-20261031.polyDB.zip
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