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

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 package``tmmc-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

About this Dataset

Updated: 2024-02-22
Metadata Last Updated: 2022-09-13 00:00:00
Date Created: N/A
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Title tmmc-lnpy: A python package to analyze Transition Matrix Monte Carlo lnPi data.
Description 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 package``tmmc-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
Modified 2022-09-13 00:00:00
Publisher Name National Institute of Standards and Technology
Contact mailto:william.krekelberg@nist.gov
Keywords Python , Molecular simulation , Data analysis , Transition Matrix Monte Carlo , Statistical mechanics
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    "contactPoint": {
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    "description": "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 package``tmmc-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",
    "language": [
        "en"
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    "title": "tmmc-lnpy:  A python package to analyze Transition Matrix Monte Carlo lnPi data.",
    "distribution": [
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            "accessURL": "https:\/\/github.com\/usnistgov\/tmmc-lnpy",
            "title": "tmmc-lnpy:  A python package to analyze Transition Matrix Monte Carlo lnPi data."
        },
        {
            "downloadURL": "https:\/\/data.nist.gov\/od\/ds\/mds2-2785\/README.pdf",
            "mediaType": "application\/pdf",
            "title": "README"
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    "modified": "2022-09-13 00:00:00",
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    "accrualPeriodicity": "R\/P3M",
    "theme": [
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    "issued": "2022-10-07",
    "keyword": [
        "Python",
        "Molecular simulation",
        "Data analysis",
        "Transition Matrix Monte Carlo",
        "Statistical mechanics"
    ]
}

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