{
  "_schema": "https://data.nist.gov/od/dm/nerdm-schema/v0.7#",
  "@context": [
    "https://data.nist.gov/od/dm/nerdm-pub-context.jsonld",
    {
      "@base": "ark:/88434/mds2-2987"
    }
  ],
  "@type": [
    "nrdp:PublicDataResource",
    "dcat:Dataset"
  ],
  "_extensionSchemas": [
    "https://data.nist.gov/od/dm/nerdm-schema/pub/v0.7#/definitions/PublicDataResource"
  ],
  "@id": "ark:/88434/mds2-2987",
  "ediid": "ark:/88434/mds2-2987",
  "version": "1.0.0",
  "doi": "doi:10.18434/mds2-2987",
  "title": "`thermoextrap`: Thermodynamic Extrapolation/Interpolation Library",
  "contactPoint": {
    "fn": "William P. Krekelberg",
    "hasEmail": "mailto:william.krekelberg@nist.gov"
  },
  "modified": "2023-04-06",
  "status": "available",
  "landingPage": "https://data.nist.gov/od/id/mds2-2987",
  "description": [
    "This is a python package to perform thermodynamic extrapolation and\ninterpolation of observables calculated from molecular simulations. This allows\nfor more efficient use of simulation data for calculating how observables change\nwith simulation conditions, including temperature, density, pressure, chemical\npotential, or force field parameters."
  ],
  "keyword": [
    "Statistical mechanics",
    "python package",
    "thermodynamics",
    "molecular simulation"
  ],
  "topic": [
    {
      "@type": "Concept",
      "scheme": "https://data.nist.gov/od/dm/nist-themes/v1.1",
      "tag": "Mathematics and Statistics: Modeling and simulation research"
    },
    {
      "@type": "Concept",
      "scheme": "https://data.nist.gov/od/dm/nist-themes/v1.1",
      "tag": "Chemistry: Chemical thermodynamics and chemical properties"
    },
    {
      "@type": "Concept",
      "scheme": "https://data.nist.gov/od/dm/nist-themes/v1.1",
      "tag": "Chemistry: Theoretical chemistry and modeling"
    },
    {
      "@type": "Concept",
      "scheme": "https://data.nist.gov/od/dm/nist-themes/v1.1",
      "tag": "Physics: Thermodynamics"
    }
  ],
  "references": [
    {
      "@type": [
        "deo:BibliographicReference"
      ],
      "@id": "#ref:10.1063/5.0014282)",
      "refType": "IsSupplementTo",
      "location": "https://doi.org/10.1063/5.0014282)",
      "_extensionSchemas": [
        "https://data.nist.gov/od/dm/nerdm-schema/bib/v0.7#/definitions/DCiteReference"
      ]
    }
  ],
  "accessLevel": "public",
  "license": "https://www.nist.gov/open/license",
  "publisher": {
    "name": "National Institute of Standards and Technology",
    "@type": "org:Organization"
  },
  "language": [
    "en"
  ],
  "bureauCode": [
    "006:55"
  ],
  "programCode": [
    "006:052"
  ],
  "components": [
    {
      "accessURL": "https://github.com/usnistgov/thermoextrap",
      "title": "Source",
      "@type": [
        "nrdp:AccessPage",
        "dcat:Distribution"
      ],
      "@id": "#usnistgov/thermoextrap",
      "_extensionSchemas": [
        "https://data.nist.gov/od/dm/nerdm-schema/pub/v0.7#/definitions/AccessPage"
      ]
    },
    {
      "accessURL": "https://pages.nist.gov/thermoextrap/",
      "title": "Documentation",
      "@type": [
        "nrdp:AccessPage",
        "dcat:Distribution"
      ],
      "@id": "#thermoextrap/",
      "_extensionSchemas": [
        "https://data.nist.gov/od/dm/nerdm-schema/pub/v0.7#/definitions/AccessPage"
      ]
    },
    {
      "@id": "cmps/README.pdf",
      "@type": [
        "nrdp:DataFile",
        "nrdp:DownloadableFile",
        "dcat:Distribution"
      ],
      "_extensionSchemas": [
        "https://data.nist.gov/od/dm/nerdm-schema/pub/v0.7#/definitions/DataFile"
      ],
      "filepath": "README.pdf",
      "downloadURL": "https://data.nist.gov/od/ds/mds2-2987/README.pdf",
      "mediaType": "application/pdf",
      "title": "README",
      "size": 215926,
      "checksum": {
        "hash": "1c9799616fc206e5f2078de252bed130d80402288766b7c2ef20c07660263848",
        "algorithm": {
          "tag": "sha256",
          "@type": "Thing"
        }
      }
    }
  ],
  "theme": [
    "Mathematics and Statistics: Modeling and simulation research",
    "Chemistry: Chemical thermodynamics and chemical properties",
    "Chemistry: Theoretical chemistry and modeling",
    "Physics: Thermodynamics"
  ],
  "annotated": "2023-10-10T04:27:53.336638",
  "revised": "2023-10-10T04:27:53.336638",
  "issued": null,
  "firstIssued": "2023-10-10T04:27:53.336638"
}