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NIST Standard Reference Simulation Website - SRD 173
The Standard Reference Simulation Website is an ongoing project whose aim is to provide well-documented simulation results for a variety of systems and from various simulation techniques. The data include raw canonical potential energy, macrostate probability distributions, metadata explaining the simulation parameters and constraints, and thermophysical properties generated by processing the raw simulation output, including pressure, phase coexistence properties, self-diffusivity, and excess entropy. Thermodynamic properties and reference energy calculations are given on the website in tabular form. Data are generated from well-proven molecular simulation software with repeated simulation runs to prove repeatability and provide error estimates so that the data can serve as Standard Reference Data (http://www.nist.gov/srd/upload/SRDAct-2.pdf).
Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| bureauCode |
[
"006:55"
]
|
| contactPoint |
{
"fn": "Daniel Siderius",
"hasEmail": "mailto:daniel.siderius@nist.gov"
}
|
| description | The Standard Reference Simulation Website is an ongoing project whose aim is to provide well-documented simulation results for a variety of systems and from various simulation techniques. The data include raw canonical potential energy, macrostate probability distributions, metadata explaining the simulation parameters and constraints, and thermophysical properties generated by processing the raw simulation output, including pressure, phase coexistence properties, self-diffusivity, and excess entropy. Thermodynamic properties and reference energy calculations are given on the website in tabular form. Data are generated from well-proven molecular simulation software with repeated simulation runs to prove repeatability and provide error estimates so that the data can serve as Standard Reference Data (http://www.nist.gov/srd/upload/SRDAct-2.pdf). |
| distribution |
[
{
"title": "NIST Standard Reference Simulation Website",
"format": "HTML",
"accessURL": "https://www.nist.gov/programs-projects/nist-standard-reference-simulation-website",
"description": "The Standard Reference Simulation Website is an ongoing project whose aim is to provide well-documented simulation results for a variety of systems and from various simulation techniques. The results contained here are usually generated in-house at NIST but, when certain criteria are satisfied, may also include results from provided from outside collaborators."
}
]
|
| identifier | FF429BC178798B3EE0431A570681E858232 |
| keyword |
[
"Molecular simulation",
"ewald",
"lennard-jones",
"molecular dynamics",
"monte carlo",
"spc",
"statistical mechanics",
"thermophysical properties",
"trappe",
"united atom"
]
|
| landingPage | https://data.nist.gov/od/id/FF429BC178798B3EE0431A570681E858232 |
| language |
[
"en"
]
|
| license | https://www.nist.gov/open/license |
| modified | 2017-09-01 00:00:00 |
| programCode |
[
"006:052"
]
|
| publisher |
{
"name": "National Institute of Standards and Technology",
"@type": "org:Organization"
}
|
| theme |
[
"Chemistry:Chemical engineering and processing",
"Chemistry:Chemical thermodynamics and chemical properties",
"Chemistry:Theoretical chemistry and modeling",
"Chemistry:Thermochemical properties",
"Materials:Materials characterization",
"Physics:Atomic, molecular, and quantum",
"Physics:Thermodynamics",
"Standards:Reference data"
]
|
| title | NIST Standard Reference Simulation Website - SRD 173 |
