{
  "abstract": "The potential energy surface of an 8-atom periodic cell of carbon is explored using discrete path sampling with the energy, forces, and stress tensor represented by the MACE-MATPES-r2SCAN-0 potential evaluated via an interface to the Atomic Simulation Environment. The resulting enthalpy landscape is explored as a function of pressure and compared to the experimental phase diagram. Several interesting pathways between different phases are analyzed in detail, including symmetry analysis for degenerate rearrangements of periodic crystals. We also considered the effect of a dispersion correction on the energetics and structure of selected crystals. The approach employed here is generally applicable for materials and condensed phase modeling.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, OxfordOX1 3QZ, U.K.",
    "Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, CambridgeCB2 1EW, U.K."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Vilmos Neuman",
      "orcid": "0009-0009-7101-8674"
    },
    {
      "affs": [
        1
      ],
      "name": "Soon Woo Park",
      "orcid": "0009-0002-4295-0605"
    },
    {
      "affs": [
        0
      ],
      "name": "Mark Wilson",
      "orcid": "0000-0003-4599-7943"
    },
    {
      "affs": [
        1
      ],
      "name": "David J Wales",
      "orcid": "0000-0002-3555-6645"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/e3wy903q36z67.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.jpclett.6c02357",
  "fulltext_url": "https://europepmc.org/articles/PMC13679089",
  "id": "e3wy903q36z67",
  "issns": [
    "1948-7185"
  ],
  "landing_url": "https://europepmc.org/article/MED/42918210",
  "language": "eng",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7204006740",
  "pdf_url": "https://europepmc.org/articles/PMC13679089?pdf=render",
  "pmcid": "PMC13679089",
  "pmid": "42918210",
  "published": "2026-10-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/e3wy903q36z67.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:20:36Z",
      "native_id": "MED:42918210",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42918210"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "An Energy Landscape for Elemental Carbon.",
  "title_text": "An Energy Landscape for Elemental Carbon.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:20:36Z",
  "url": "https://research.draconitic.com/paper/e3wy903q36z67",
  "venue": "The journal of physical chemistry letters",
  "versions": []
}