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analphipy: A python package to analyze pair-potential metrics.
`analphipy` is a python package to calculate metrics for classical models for pair potentials. It provides a simple and extendable api for pair potentials creation. Several routines to calculate metrics are included in the package. The main features of `analphipy` are 1) Pre-defined spherically symmetric potentials. 2) Simple interface to extended to user defined pair potentials. 3) Routines to calculate Noro-Frenkel effective parameters. 4) Routines to calculate Jensen-Shannon divergence.
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analphipy: A python package to analyze pair-potential metrics
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README
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| accrualPeriodicity | R/P3M |
| bureauCode |
[ "006:55" ] |
| contactPoint |
{ "fn": "William P. Krekelberg", "hasEmail": "mailto:william.krekelberg@nist.gov" } |
| description | `analphipy` is a python package to calculate metrics for classical models for pair potentials. It provides a simple and extendable api for pair potentials creation. Several routines to calculate metrics are included in the package. The main features of `analphipy` are 1) Pre-defined spherically symmetric potentials. 2) Simple interface to extended to user defined pair potentials. 3) Routines to calculate Noro-Frenkel effective parameters. 4) Routines to calculate Jensen-Shannon divergence. |
| distribution |
[ { "title": "analphipy: A python package to analyze pair-potential metrics", "accessURL": "https://github.com/usnistgov/analphipy" }, { "title": "README", "mediaType": "application/pdf", "downloadURL": "https://data.nist.gov/od/ds/mds2-2800/README.pdf" } ] |
| identifier | ark:/88434/mds2-2800 |
| issued | 2022-10-07 |
| keyword |
[ "Python", "Statistical Mechanics" ] |
| language |
[ "en" ] |
| license | https://www.nist.gov/open/license |
| modified | 2022-09-26 00:00:00 |
| programCode |
[ "006:045" ] |
| publisher |
{ "name": "National Institute of Standards and Technology", "@type": "org:Organization" } |
| theme |
[ "Chemistry:Chemical thermodynamics and chemical properties" ] |
| title | analphipy: A python package to analyze pair-potential metrics. |
