{
  "abstract": "Computing a charge mobility for an organic semiconductor involves a chain of steps: monomer site energies, intermolecular couplings, the thermal fluctuation of those couplings, and a transport model whose validity depends on the ratio of coupling to reorganization energy. These steps are usually carried out with separate scripts and different quantum-chemistry codes, which makes results hard to reproduce and models hard to compare. Mobilis is an open-source Python package (GPL-3.0) with a graphical interface and a command-line interface that runs the whole chain from a CIF file or an MD morphology. It prepares and reads Gaussian and ADF calculations (and xtb from the command line), and contains its own extended-Hückel and ZINDO couplings, a polarizable site-energy model, Marcus–Jortner hopping with kinetic Monte Carlo, and transient localization theory. For dynamic disorder it builds coupling surfaces over the six rigidbody intermolecular coordinates and samples them by full-crystal rigid-body molecular dynamics. A Gaussian-process active-learning loop chooses the DFT dimer calculations needed for these surfaces and stops when the posterior uncertainty of the coupling fluctuation σV falls below a target. For pentacene, 24–40 DFT dimers per pair reproduce σV within 4%, against 273 points for a quadratic fit. Chiral molecules in centrosymmetric crystals, such as mer-Alq3 and Ir(III) emitters, are treated by mirror-image fragments. The code is tested by 34 automated test scripts, including an exact-solution check of the kinetic Monte Carlo, and is archived on Zenodo (doi:10.5281/zenodo.23593488).",
  "abstract_shown": true,
  "affiliations": [
    "School of Physics and Telecommunication Engineering",
    "Anyang Normal University"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Ya-Rui Shi"
    },
    {
      "name": "Yarui Shi"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/esfx1svf38869.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15011171/v1",
  "fulltext_url": null,
  "id": "esfx1svf38869",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011171/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",
      "2208|Organic Electronics and Photovoltaics"
    ]
  ],
  "openalex": "W7224117067",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-28",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/esfx1svf38869.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:26Z",
      "native_id": "10.26434/chemrxiv.15011171",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011171/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "source:chemrxiv",
      "subfield": "general"
    }
  ],
  "title": "Mobilis: an open-source toolkit for charge transport in organic semiconductors, from crystal structures to temperaturedependent mobilities with dynamic disorder and active learning",
  "title_text": "Mobilis: an open-source toolkit for charge transport in organic semiconductors, from crystal structures to temperaturedependent mobilities with dynamic disorder and active learning",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:26Z",
  "url": "https://research.draconitic.com/paper/esfx1svf38869",
  "venue": "ChemRxiv",
  "versions": []
}