{
  "abstract": "Operando and in-situ experiments extend powder X-ray diffraction (PXRD) to materials that evolve during experiments, producing series of hundreds or thousands of patterns. Such series are commonly refined one pattern at a time, so weak signals give noisy structural trajectories. Parametric refinement instead fits a shared model to all patterns, but with most existing programs, changing the model or fitting it efficiently remains challenging. Here, we introduce diffPXRD, a differentiable PXRD engine in PyTorch. diffPXRD calculates derivatives by automatic differentiation, so a shared model can be changed without new derivative code. Batched fitting is also more than seven times faster than serial fitting. In an operando cathode series, a shared lattice model can reduce lattice-parameter variability by 68.4% when 10% of the photon counts are retained. We also show shared models can describe the precipitation and dissolution of Li2S and reconstruct collective atomic displacements in Ca3Ti2O7.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.28564",
  "author_total": 10,
  "authors": [
    {
      "name": "Xiangyu Yin"
    },
    {
      "name": "Nina Andrejevic"
    },
    {
      "name": "Hemant Sharma"
    },
    {
      "name": "Ming Du"
    },
    {
      "name": "Aileen Luo"
    },
    {
      "name": "Michael Prince"
    },
    {
      "name": "Burak Guzelturk"
    },
    {
      "name": "Xiaoyi Zhang"
    },
    {
      "name": "Brian H. Toby"
    },
    {
      "name": "Mathew J. Cherukara"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/0edrf3q0bmyms.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.28564",
  "fulltext_url": null,
  "id": "0edrf3q0bmyms",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.28564",
  "language": null,
  "licence": "CC-BY-NC-SA-4.0",
  "licence_label": "CC BY-NC-SA 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by-nc-sa/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "openalex",
      "2505|X-ray Diffraction in Crystallography"
    ]
  ],
  "openalex": "W7223086931",
  "pdf_url": "https://arxiv.org/pdf/2610.28564",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-20",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/0edrf3q0bmyms.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:34:04Z",
      "native_id": "2610.28564",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.28564"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Differentiable powder X-ray diffraction enables analysis of evolving structures",
  "title_text": "Differentiable powder X-ray diffraction enables analysis of evolving structures",
  "type": "preprint",
  "updated_at": "2026-10-30T12:34:04Z",
  "url": "https://research.draconitic.com/paper/0edrf3q0bmyms",
  "venue": "arXiv",
  "versions": []
}