`thermoextrap`: Thermodynamic Extrapolation/Interpolation Library
This is a python package to perform thermodynamic extrapolation and
interpolation of observables calculated from molecular simulations. This allows
for more efficient use of simulation data for calculating how observables change
with simulation conditions, including temperature, density, pressure, chemical
potential, or force field parameters.
Resources
6 resources available
-
Source
FILE -
Source
FILE -
Documentation
FILE -
Documentation
FILE -
README
PDF -
Readme for thermoextrap
PDF
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| bureauCode |
[ "006:55" ] |
| contactPoint |
{ "fn": "William P. Krekelberg", "hasEmail": "mailto:william.krekelberg@nist.gov" } |
| description | This is a python package to perform thermodynamic extrapolation and interpolation of observables calculated from molecular simulations. This allows for more efficient use of simulation data for calculating how observables change with simulation conditions, including temperature, density, pressure, chemical potential, or force field parameters. |
| distribution |
[ { "title": "Source", "accessURL": "https://github.com/usnistgov/thermoextrap" }, { "title": "Source", "accessURL": "https://github.com/usnistgov/thermoextrap" }, { "title": "Documentation", "accessURL": "https://pages.nist.gov/thermoextrap/" }, { "title": "Documentation", "accessURL": "https://pages.nist.gov/thermoextrap/" }, { "title": "README", "mediaType": "application/pdf", "downloadURL": "https://data.nist.gov/od/ds/mds2-2987/README.pdf" }, { "title": "Readme for thermoextrap", "mediaType": "application/pdf", "downloadURL": "https://data.nist.gov/od/ds/mds2-2987/README.pdf" } ] |
| identifier | ark:/88434/mds2-2987 |
| issued | 2023-10-10 |
| keyword |
[ "Statistical mechanics", "molecular simulation", "python package", "thermodynamics" ] |
| landingPage | https://data.nist.gov/od/id/mds2-2987 |
| language |
[ "en" ] |
| license | https://www.nist.gov/open/license |
| modified | 2023-04-06 00:00:00 |
| programCode |
[ "006:045" ] |
| publisher |
{ "name": "National Institute of Standards and Technology", "@type": "org:Organization" } |
| references |
[ "https://doi.org/10.1063/5.0014282" ] |
| theme |
[ "Chemistry:Chemical thermodynamics and chemical properties", "Chemistry:Theoretical chemistry and modeling", "Mathematics and Statistics:Modeling and simulation research", "Physics:Thermodynamics" ] |
| title | `thermoextrap`: Thermodynamic Extrapolation/Interpolation Library |
