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