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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.
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. |
