{"@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\n(TMMC) simulation.  The main output from TMMC simulations, ``lnPi``, provides a means to calculate a host of thermodynamic\nproperties.  Moreover, if ``lnPi`` is calculated at a specific chemical potential, it can be reweighted to provide\nthermodynamic information at a different chemical potential.  The python package``tmmc-lnpy`` provides a wide array of routines to analyze ``lnPi`` data.  These include:\n\n* Reweighting to arbitrary chemical potential\n* Segmenting ``lnPi`` (to identify unique phases)\n* Containers for interacting with several values of  ``lnPi`` in a vectorized way.\n* Calculating thermodynamic properties from these containers\n* Calculating limits of stability, and phase equilibrium\n\n", "distribution": [{"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"}], "identifier": "ark:/88434/mds2-2785", "issued": "2022-10-07", "keyword": ["Data analysis", "Molecular simulation", "Python", "Statistical mechanics\n", "Transition Matrix Monte Carlo"], "language": ["en"], "license": "https://www.nist.gov/open/license", "modified": "2022-09-13 00:00:00", "programCode": ["006:045"], "publisher": {"@type": "org:Organization", "name": "National Institute of Standards and Technology"}, "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.\n"}