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    • tmmc-lnpy: A python package to analyze Transition Matrix Monte Carlo lnPi data.

    Metadata Updated: October 15, 2022

    A python package to analyze lnPi data from Transition Matrix Monte Carlo(TMMC) simulation. The main output from TMMC simulations, lnPi, provides a means to calculate a host of thermodynamicproperties. Moreover, if lnPi is calculated at a specific chemical potential, it can be reweighted to providethermodynamic information at a different chemical potential. The python packagetmmc-lnpy provides a wide array of routines to analyze lnPi data. These include: Reweighting to arbitrary chemical potential Segmenting lnPi (to identify unique phases) Containers for interacting with several values of lnPi in a vectorized way. Calculating thermodynamic properties from these containers* Calculating limits of stability, and phase equilibrium

    Access & Use Information

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

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    Dates

    Metadata Created Date October 15, 2022
    Metadata Updated Date October 15, 2022
    Data Update Frequency R/P3M

    Metadata Source

    Harvested from NIST

    Other Data Resources

    Additional Metadata

    Resource Type Dataset
    Metadata Created Date October 15, 2022
    Metadata Updated Date October 15, 2022
    Publisher National Institute of Standards and Technology
    Maintainer
    Identifier ark:/88434/mds2-2785
    Data First Published 2022-10-07
    Language en
    Data Last Modified 2022-09-13 00:00:00
    Category Chemistry:Theoretical chemistry and modeling, Chemistry:Chemical thermodynamics and chemical properties
    Public Access Level public
    Data Update Frequency R/P3M
    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 57bbc76a-4594-4899-be80-b31ffaded91a
    Harvest Source Id 74e175d9-66b3-4323-ac98-e2a90eeb93c0
    Harvest Source Title NIST
    License https://www.nist.gov/open/license
    Program Code 006:045
    Source Datajson Identifier True
    Source Hash 72ba7741968c9656e1e8f1b5d1e71f4bcb7ec1f0
    Source Schema Version 1.1

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