{
  "abstract": "Atomistic studies of grain-boundary engineering, grain-size effects and dopant enrichment require reproducible models with prescribed microstructural features. We present GRAINSMITH, an open-source Python package for generating statistically controlled polycrystalline models with selectable grain-boundary morphologies for molecular dynamics and subsequent relaxation. Within supported feature combinations, a single configuration specifies grain-size and volume distributions, crystallographic texture, boundary-area-weighted disorientation-angle distributions, phase composition and grain-boundary dopant placement. Crystal construction supports 230 crystallographic space groups. Periodic Voronoi and volume-targeted Laguerre tessellations provide planar boundaries, while distinct geometry backends generate smoothly curved and band-limited self-affine boundaries. A registry of twenty-six checks assesses applicable inputs, construction properties and outputs. Each run exports LAMMPS data and Extended XYZ files together with structural and statistical descriptors and machine-readable provenance. For a fixed software version and computational environment, the configuration and random seed determine byte-reproducible atomic configurations and scientific data across supported worker counts. By combining statistical specification, boundary-morphology control and reproducible atomistic output, GRAINSMITH supports systematic studies of microstructural effects and quantitative comparisons across generated models.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.22666",
  "author_total": 2,
  "authors": [
    {
      "name": "Oguzhan Orhan"
    },
    {
      "name": "Soner Özgen"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/9mj1exk2q5bg0.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.22666",
  "fulltext_url": null,
  "id": "9mj1exk2q5bg0",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.22666",
  "language": null,
  "licence": "CC-BY-NC-ND-4.0",
  "licence_label": "CC BY-NC-ND 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "openalex",
      "2505|Microstructure and mechanical properties"
    ]
  ],
  "openalex": "W7214024321",
  "pdf_url": "https://arxiv.org/pdf/2609.22666",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-19",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/9mj1exk2q5bg0.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:23:19Z",
      "native_id": "2609.22666",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.22666"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "GRAINSMITH: A Generator of Polycrystalline Models for Atomistic Simulations with Statistical and Grain-Boundary Morphology Control",
  "title_text": "GRAINSMITH: A Generator of Polycrystalline Models for Atomistic Simulations with Statistical and Grain-Boundary Morphology Control",
  "type": "preprint",
  "updated_at": "2026-10-30T12:23:19Z",
  "url": "https://research.draconitic.com/paper/9mj1exk2q5bg0",
  "venue": "arXiv",
  "versions": []
}