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

Published by National Institute of Standards and Technology | National Institute of Standards and Technology | Metadata Last Checked: August 02, 2025 | Last Modified: 2022-09-13 00:00:00

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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Complete Metadata

bureauCode	[ "006:55" ]
identifier	ark:/88434/mds2-2785
issued	2022-10-07
language	[ "en" ]
programCode	[ "006:045" ]
theme	[ "Chemistry:Chemical thermodynamics and chemical properties", "Chemistry:Theoretical chemistry and modeling" ]