`thermoextrap`: Thermodynamic Extrapolation/Interpolation Library
This is a python package to perform thermodynamic extrapolation andinterpolation of observables calculated from molecular simulations. This allowsfor more efficient use of simulation data for calculating how observables changewith simulation conditions, including temperature, density, pressure, chemicalpotential, or force field parameters.
Resources
3 resources available
-
Source
FILE -
Documentation
FILE -
README
APPLICATION/PDF
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| accrualPeriodicity | irregular |
| bureauCode |
[
"006:55"
]
|
| contactPoint |
{
"fn": "William P. Krekelberg",
"hasEmail": "mailto:william.krekelberg@nist.gov"
}
|
| description | This is a python package to perform thermodynamic extrapolation andinterpolation of observables calculated from molecular simulations. This allowsfor more efficient use of simulation data for calculating how observables changewith simulation conditions, including temperature, density, pressure, chemicalpotential, or force field parameters. |
| distribution |
[
{
"title": "Source",
"accessURL": "https://github.com/usnistgov/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"
}
]
|
| 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 |
