Data provided by National Institute of Standards and Technology
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.
About this Dataset
Updated: 2026-09-19
Metadata Last Updated:
2023-04-06 00:00:00
Date Created:
N/A
Data Provided by:
Dataset Owner:
N/A
| Title | `thermoextrap`: Thermodynamic Extrapolation/Interpolation Library |
|---|---|
| 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. |
| Modified | 2023-04-06 00:00:00 |
| Publisher Name | National Institute of Standards and Technology |
| Contact | mailto:[email protected] |
| Keywords | Statistical mechanics , python package , thermodynamics , molecular simulation |
{
"identifier": "ark:\/88434\/mds2-2987",
"accessLevel": "public",
"contactPoint": {
"hasEmail": "mailto:[email protected]",
"fn": "William P. Krekelberg"
},
"programCode": [
"006:045"
],
"landingPage": "https:\/\/data.nist.gov\/od\/id\/mds2-2987",
"title": "`thermoextrap`: Thermodynamic Extrapolation\/Interpolation Library",
"description": "This is a python package to perform thermodynamic extrapolation and\ninterpolation of observables calculated from molecular simulations. This allows\nfor more efficient use of simulation data for calculating how observables change\nwith simulation conditions, including temperature, density, pressure, chemical\npotential, or force field parameters.",
"language": [
"en"
],
"distribution": [
{
"accessURL": "https:\/\/github.com\/usnistgov\/thermoextrap",
"title": "Source"
},
{
"accessURL": "https:\/\/pages.nist.gov\/thermoextrap\/",
"title": "Documentation"
},
{
"downloadURL": "https:\/\/data.nist.gov\/od\/ds\/mds2-2987\/README.pdf",
"mediaType": "application\/pdf",
"title": "README"
},
{
"accessURL": "https:\/\/github.com\/usnistgov\/thermoextrap",
"title": "Source"
},
{
"accessURL": "https:\/\/pages.nist.gov\/thermoextrap\/",
"title": "Documentation"
},
{
"downloadURL": "https:\/\/data.nist.gov\/od\/ds\/mds2-2987\/README.pdf",
"mediaType": "application\/pdf",
"title": "Readme for thermoextrap"
}
],
"bureauCode": [
"006:55"
],
"modified": "2023-04-06 00:00:00",
"publisher": {
"@type": "org:Organization",
"name": "National Institute of Standards and Technology"
},
"theme": [
"Physics:Thermodynamics",
"Chemistry:Theoretical chemistry and modeling",
"Chemistry:Chemical thermodynamics and chemical properties",
"Mathematics and Statistics:Modeling and simulation research"
],
"keyword": [
"Statistical mechanics",
"python package",
"thermodynamics",
"molecular simulation"
]
}
