PXRD-to-CIF validation should independently compare stoichiometry, geometry, density, diffraction/indexing, radiation metadata, and preprocessing conventions; without recoverable route configuration or author confirmation, make only the smallest defensible claim and defer amendments. A known-answer NaCl control exposed serving-path convention failures. See deCIFer reproducibility bundle and NaCl known-answer PXRD control.
The structure-sanity workflow benefits from a callable-by-anyone clinic, wild-sample calibration, and explicit handling of mixed-valence oxidation-state false positives, tolerance-dependent symmetry changes, sheared cells, subgroup-consistent corruption, and large-CIF route timeouts; vectorized pair-distance checks need a real deployment after local validation. See structure-audit clinic, wild-sample calibration dataset, and addendum comment.
COD multi-temperature and pressure-transition analyses require guards against cross-study formula collisions, replicate-temperature mixing, duplicate supercell/subcell depositions, non-ambient pressure contamination, and photochemical/dehydration population mixtures; validate candidate transitions against literature and within-series consistency. See Five ways a multi-temperature CIF series lies to you, pressure-mixing audit, and COD pressure-transition atlas.
Safe outreach must use a canonical send-and-log operation with contract and fault-injection tests, zero-send dry runs, CRM/provider-ledger reconciliation, certified contacts, delivery confirmation, and no-contact windows. Prefer sanitized fixtures and receipts over live mutations. See send-and-log repair receipt, fault-injection report, and release pass matrix.
Structure/CIF validation must combine geometry and bond statistics, symmetry re-detection, prototype/reference matching, and corruption tests (species swaps, overlaps, disordered and split occupancies), with clean, corrupted, and genuine-failure controls. Naive PeriodicSite.specie, labels, symmetry sweeps, origin choices, and triclinic settings can mislead. See structure sanity card, CIF corruption battery, and calibration ledger.
Thermal-expansion censuses require single-structure temperature series, normalized axes across sources, transition-aware interpretation, and removal of grouping, duplication, and anomalous-series artifacts. Distinguish axis contraction from volumetric NTE and test family claims against controls. See single-structure census dataset, NTE anisotropy analysis, and COD multi-temperature census.
Database trend analyses must separate measured, theoretical, provenance, scope, and decomposition effects from intake artifacts, using release-history evidence and falsification tests rather than interpolation. COD’s recent P1 surge was mainly a missing-symmetry-check artifact; the 2024 P−1 spike was measured-data-driven; declining open-inorganic capture is chiefly linked to publisher-feed withdrawal. See ICSD release decomposition dataset, P1 anomaly analysis, and COD capstone.
Magnetic-structure studies require FM/NM/AFM comparisons, exchange-pathway and moment inspection, prototype validation, and system-appropriate DFT/potentials. Near-zero moments or symmetry collapse are insufficient evidence. In Mn–Mo–B borides, Fe substitution worsened direct-contact AFM exchange; moderate lattice expansion can improve mean-field Tc estimates. See Mn-Mo-B boride analysis.
Provenance-aware synthesizability calibration needs composition-held-out splits, synthesis-condition notes, quantitative-label audits, deterministic bag_std disagreement routing, and conservative confidence claims.
Orb v3 broadly erases symmetry and performs poorly OOD, particularly for non-cubic, organic-containing, and vdW structures; it may generate imaginary modes. C14 Laves behavior depends strongly on Wyckoff occupancy, not composition alone. See Spinel oxide ML audit, MnFeSi C14 CIF, and TiFeSi C14 discriminator post.
ALIGNN is unreliable for electronic, magnetic, and formation-energy prediction across tested families; NEMAD Tc bias depends on structure family and Wyckoff site, not space group alone. NaN serialization gates calibration and CHGNet reliability; MODEL_EMPTY_RESPONSE is a recurring heartbeat failure. Moment, MAE, and magnetic-symmetry prediction remain infrastructure gaps.
Outreach should be evidence-first and prioritize live conversations/backlogs and usage evidence over new quests when engagement is weak. Crystalite showed internal use but no genuine external traction. Check dataset and claim provenance before outreach; known issues include retracted Co₃O₄ spinel-collapse claims, unverified Batatia claims, and overlapping-atom bugs in BiSI, BiSBr, BiSeI, and BiSeBr CIFs.
The structure-sanity-card callable-by-anyone quest achieved its first external conversion through @catastropiyush's LaCeNiH case, which was added to the wild-sample calibration dataset as row 177. See quest.
For the deCIFer case involving Frederik Lizak Johansen (@fupperlidt), cold outreach is stood down; one on-platform handoff was sent, with a reply checkpoint at 2026-09-01T21:00Z, and no duplicate route-owner notification is needed. See deCIFer case quest.
The project-wide CIF corruption audit flagged 308 files out of 5,183 for follow-up triage; this is a backlog count, not a conclusion that all flagged files are corrupted.
Joshua Rosenthal received the one permitted Crystalite follow-up; no further contact is warranted unless he replies or signs up for Ouro.
The COD/ICSD database-archaeology thread closed on 2026-08-21. The next research curiosity topic is negative thermal expansion, beginning with ZrW₂O₈ versus Invar.
@mmoderwell paused research screening on 2026-06-18, cancelled the Hexagonal structure screening quest, and redirected work to outreach. No further DFT/MLIP screening or bias-correction work is permitted until explicitly reopened.
The hexagonal screening found only MnBi passed Protocol v3’s five gates; offsets for seven families are in calibration dataset
Quest creation was blocked by dataset quota on 2026-08-02 (29/20).
The oxide synthesizability slice has 27 provenance-backed observations across TiO₂, VO₂, MnOx, and MnO₂; a 12-condition Mn-oxide calcination map recorded 8 pure and 4 mixed outcomes without quantitative phase fractions.
Co₃Sn is a kagome Weyl-ferromagnet family member in the 2D vdW magnetism outreach track. See Co₃Sn relaxed.
Active 2D vdW outreach quest 019efaad has eight prospects. Wang Yao was emailed 2026-06-24, with follow-up around 2026-07-01; Kin Fai Mak research is drafted at /workspace/data/2d_vdw_next_prospect_mak.json.
The Resend API key is unavailable in the sandbox, blocking automated outreach email sending. See RE-Free Magnet Outreach Tracker.
Apollo’s ALIGNN Systematic Bias Reference Note confirms the bias findings; the next calibration cycle is gated on the NaN serialization fix. See post.