{
  "abstract": "Grand canonical Monte Carlo (GCMC) simulations underpin machine-learning-accelerated screening of metal–organic frameworks (MOFs) for hydrogen storage, yet published workflows differ widely in simulation rigour. Minimum-image violation in GCMC screening of MOFs biases uptake but preserves rankings, and the error is predictable before any simulation is run. Here, the cost of the single-unit-cell shortcut (one crystallographic cell regardless of the interaction cutoff, violating the minimum-image convention) is quantified across a screening library for the first time. Uptakes of 85 CoRE MOF 2019 frameworks were computed with a converged per-framework supercell protocol and repeated in a single cell. Deliverablecapacity rankings are found to be remarkably stable (Spearman ρ = 0.996, bootstrap CI [0.989, 0.998]; top ten recovered exactly, no capacity forfeited), while absolute uptakes fall by up to 30%. The total replication factor m predicts the error poorly: frameworks needing only 4 × 1 × 1 replication lose as much uptake as 36× cases. The error tracks the worst single axis nmax, exposing rod secondary-building-unit frameworks (MOF-74 among them) as the class at risk; intermediate-supercell ladders confirm this directly, the same volume increase recovering 2.4% or 16.4% of the deficit according to which axis receives it. Stated without reference to the cutoff, a single cell is safe for ranking whenever every perpendicular width exceeds one cutoff radius, while absolute capacities require two. Recomputing only the frameworks with nmax ≥ 3, one in three of the set, brings the largest remaining error down to 1.3% while still saving 18% of the campaign",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry, School of Science and Engineering",
    "Ateneo de Manila University"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Bienvenido P. Montoya"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Adam H. Turner",
      "orcid": "0000-0002-0579-7982"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/5v6rcs3tw1s22.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15009033/v1",
  "fulltext_url": null,
  "id": "5v6rcs3tw1s22",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009033/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1604|Metal-Organic Frameworks: Synthesis and Applications"
    ]
  ],
  "openalex": "W7213544503",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-18",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/5v6rcs3tw1s22.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:19Z",
      "native_id": "10.26434/chemrxiv.15009033",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009033/v2"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1604|Metal-Organic Frameworks: Synthesis and Applications",
      "subfield": "inorganic"
    }
  ],
  "title": "Per-axis failure of the minimum-image convention in GCMC screening of MOFs for hydrogen storage",
  "title_text": "Per-axis failure of the minimum-image convention in GCMC screening of MOFs for hydrogen storage",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:21Z",
  "url": "https://research.draconitic.com/paper/5v6rcs3tw1s22",
  "venue": "ChemRxiv",
  "versions": []
}