Data provided by National Institute of Standards and Technology
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
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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:[email protected] |
| Keywords | Python , Molecular simulation , Data analysis , Transition Matrix Monte Carlo , Statistical mechanics |
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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": [
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"title": "tmmc-lnpy: A python package to analyze Transition Matrix Monte Carlo lnPi data.",
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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."
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"theme": [
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"issued": "2022-10-07",
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