Data provided by National Institute of Standards and Technology
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).
About this Dataset
Updated: 2026-09-19
Metadata Last Updated:
2017-09-01 00:00:00
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| Title | NIST Standard Reference Simulation Website - SRD 173 |
|---|---|
| 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). |
| Modified | 2017-09-01 00:00:00 |
| Publisher Name | National Institute of Standards and Technology |
| Contact | mailto:[email protected] |
| Keywords | Molecular simulation , statistical mechanics , thermophysical properties , monte carlo , molecular dynamics , lennard-jones , trappe , spc , united atom , ewald |
{
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"contactPoint": {
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"fn": "Daniel Siderius"
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"landingPage": "https:\/\/data.nist.gov\/od\/id\/FF429BC178798B3EE0431A570681E858232",
"title": "NIST Standard Reference Simulation Website - SRD 173",
"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).",
"language": [
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"distribution": [
{
"accessURL": "https:\/\/www.nist.gov\/programs-projects\/nist-standard-reference-simulation-website",
"format": "HTML",
"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.",
"title": "NIST Standard Reference Simulation Website"
}
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"publisher": {
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"theme": [
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"Chemistry:Chemical engineering and processing",
"Chemistry:Theoretical chemistry and modeling",
"Physics:Atomic, molecular, and quantum",
"Chemistry:Thermochemical properties",
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"keyword": [
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