{"@type": "dcat:Dataset", "accessLevel": "public", "bureauCode": ["006:55"], "contactPoint": {"fn": "William P. Krekelberg", "hasEmail": "mailto:william.krekelberg@nist.gov"}, "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.", "distribution": [{"accessURL": "https://github.com/usnistgov/thermoextrap", "title": "Source"}, {"accessURL": "https://github.com/usnistgov/thermoextrap", "title": "Source"}, {"accessURL": "https://pages.nist.gov/thermoextrap/", "title": "Documentation"}, {"accessURL": "https://pages.nist.gov/thermoextrap/", "title": "Documentation"}, {"downloadURL": "https://data.nist.gov/od/ds/mds2-2987/README.pdf", "mediaType": "application/pdf", "title": "README"}, {"downloadURL": "https://data.nist.gov/od/ds/mds2-2987/README.pdf", "mediaType": "application/pdf", "title": "Readme for thermoextrap"}], "identifier": "ark:/88434/mds2-2987", "issued": "2023-10-10", "keyword": ["Statistical mechanics", "molecular simulation", "python package", "thermodynamics"], "landingPage": "https://data.nist.gov/od/id/mds2-2987", "language": ["en"], "license": "https://www.nist.gov/open/license", "modified": "2023-04-06 00:00:00", "programCode": ["006:045"], "publisher": {"@type": "org:Organization", "name": "National Institute of Standards and Technology"}, "references": ["https://doi.org/10.1063/5.0014282"], "theme": ["Chemistry:Chemical thermodynamics and chemical properties", "Chemistry:Theoretical chemistry and modeling", "Mathematics and Statistics:Modeling and simulation research", "Physics:Thermodynamics"], "title": "`thermoextrap`: Thermodynamic Extrapolation/Interpolation Library"}