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    • `thermoextrap`: Thermodynamic Extrapolation/Interpolation Library

    Metadata Updated: December 15, 2023

    This is a python package to perform thermodynamic extrapolation andinterpolation of observables calculated from molecular simulations. This allowsfor more efficient use of simulation data for calculating how observables changewith simulation conditions, including temperature, density, pressure, chemicalpotential, or force field parameters.

    Access & Use Information

    Public: This dataset is intended for public access and use. License: See this page for license information.

    Downloads & Resources

    References

    https://doi.org/10.1063/5.0014282

    Dates

    Metadata Created Date December 15, 2023
    Metadata Updated Date December 15, 2023
    Data Update Frequency irregular

    Metadata Source

    Harvested from NIST

    Other Data Resources

    Additional Metadata

    Resource Type Dataset
    Metadata Created Date December 15, 2023
    Metadata Updated Date December 15, 2023
    Publisher National Institute of Standards and Technology
    Maintainer
    Identifier ark:/88434/mds2-2987
    Data First Published 2023-10-10
    Language en
    Data Last Modified 2023-04-06 00:00:00
    Category Mathematics and Statistics:Modeling and simulation research, Chemistry:Chemical thermodynamics and chemical properties, Chemistry:Theoretical chemistry and modeling, Physics:Thermodynamics
    Public Access Level public
    Data Update Frequency irregular
    Bureau Code 006:55
    Metadata Context https://project-open-data.cio.gov/v1.1/schema/data.json
    Schema Version https://project-open-data.cio.gov/v1.1/schema
    Catalog Describedby https://project-open-data.cio.gov/v1.1/schema/catalog.json
    Harvest Object Id 9d5ce9eb-b63c-4fd9-a5fb-34fb8292936f
    Harvest Source Id 74e175d9-66b3-4323-ac98-e2a90eeb93c0
    Harvest Source Title NIST
    Homepage URL https://data.nist.gov/od/id/mds2-2987
    License https://www.nist.gov/open/license
    Program Code 006:045
    Related Documents https://doi.org/10.1063/5.0014282
    Source Datajson Identifier True
    Source Hash 73718bd5080862c86ac0ae316d95428788781e7b84ea13a70154b095927e53f9
    Source Schema Version 1.1

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