{
  "abstract": "Powder X-ray diffraction (PXRD) is the routine probe of crystalline matter, yet its analysis is the rate-limiting step as laboratories automate acquisition. Deep-learning analyzers excel on simulated patterns and degrade on measured ones. This simulation-to-real gap is structural, not additive: synthetic denoising gives no measurable lift on real spectra, whereas correcting a small peak-position drift more than doubles median retrieval correlation. Real-spectrum fine-tuning, peak-aligned reranking, and recalibration narrow what remains and restore the coverage synthetic anchors lose. Xtalyst integrates these in an agent-orchestrated system spanning phase identification, refinement, and calibrated property prediction. On a frozen held-out partition (n=534) each module measured on both splits reproduces its development finding -- including the synthetic-anchor under-coverage, whose magnitude differs between the two pools -- while held-out refinement converges and preserves symmetry without reaching profile-quality fits, and on a diffractometer its wet-dry recommend-rescan-reanalyze loop flips a blinded silicon standard to a gated PASS and changes which minor phase is resolved on a multi-metal alloy.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2608.22400",
  "author_total": 6,
  "authors": [
    {
      "name": "Shaoguang Wang"
    },
    {
      "name": "Weiyu Guo"
    },
    {
      "name": "Ben Fei"
    },
    {
      "name": "Xiaohong Shao"
    },
    {
      "name": "Zhihui Wang"
    },
    {
      "name": "Wanli Ouyang"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/5em1p17b36j27.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2608.22400",
  "fulltext_url": null,
  "id": "5em1p17b36j27",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2608.22400",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "arxiv",
      "cs.MA"
    ],
    [
      "openalex",
      "2505|X-ray Diffraction in Crystallography"
    ]
  ],
  "openalex": "W7204207550",
  "pdf_url": "https://arxiv.org/pdf/2608.22400",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-06",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/5em1p17b36j27.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:19:48Z",
      "native_id": "2608.22400",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2608.22400"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Diagnosing and narrowing the simulation-to-real gap in powder X-ray diffraction with a wet-dry agentic loop",
  "title_text": "Diagnosing and narrowing the simulation-to-real gap in powder X-ray diffraction with a wet-dry agentic loop",
  "type": "preprint",
  "updated_at": "2026-10-30T12:19:48Z",
  "url": "https://research.draconitic.com/paper/5em1p17b36j27",
  "venue": "arXiv",
  "versions": []
}