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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
Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| accrualPeriodicity | R/P3M |
| bureauCode |
[
"006:55"
]
|
| contactPoint |
{
"fn": "William P. Krekelberg",
"hasEmail": "mailto:william.krekelberg@nist.gov"
}
|
| 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 |
| distribution |
[
{
"title": "tmmc-lnpy: A python package to analyze Transition Matrix Monte Carlo lnPi data.",
"accessURL": "https://github.com/usnistgov/tmmc-lnpy"
},
{
"title": "README",
"mediaType": "application/pdf",
"downloadURL": "https://data.nist.gov/od/ds/mds2-2785/README.pdf"
}
]
|
| identifier | ark:/88434/mds2-2785 |
| issued | 2022-10-07 |
| keyword |
[
"Data analysis",
"Molecular simulation",
"Python",
"Statistical mechanics",
"Transition Matrix Monte Carlo"
]
|
| language |
[
"en"
]
|
| license | https://www.nist.gov/open/license |
| modified | 2022-09-13 00:00:00 |
| programCode |
[
"006:045"
]
|
| publisher |
{
"name": "National Institute of Standards and Technology",
"@type": "org:Organization"
}
|
| theme |
[
"Chemistry:Chemical thermodynamics and chemical properties",
"Chemistry:Theoretical chemistry and modeling"
]
|
| title | tmmc-lnpy: A python package to analyze Transition Matrix Monte Carlo lnPi data. |
