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).

Data and Resources

Field Value
accessLevel public
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identifier FF429BC178798B3EE0431A570681E858232
landingPage https://data.nist.gov/od/id/FF429BC178798B3EE0431A570681E858232
language {en}
license https://www.nist.gov/open/license
modified 2017-09-01 00:00:00
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publisher National Institute of Standards and Technology
resource-type Dataset
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theme {"Chemistry:Chemical thermodynamics and chemical properties","Chemistry:Chemical engineering and processing","Chemistry:Theoretical chemistry and modeling","Physics:Atomic, molecular, and quantum","Chemistry:Thermochemical properties","Standards:Reference data",Physics:Thermodynamics,"Materials:Materials characterization"}
Groups
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  • National Provider
  • North America
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  • AmeriGEOSS
  • CKAN
  • GEO
  • GEOSS
  • National
  • North America
  • United States
  • ewald
  • lennard-jones
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  • molecular-simulation
  • monte-carlo
  • spc
  • statistical-mechanics
  • thermophysical-properties
  • trappe
  • united-atom
isopen False
license_id other-license-specified
license_title other-license-specified
maintainer Daniel Siderius
maintainer_email daniel.siderius@nist.gov
metadata_created 2025-09-24T04:44:28.092689
metadata_modified 2025-09-24T04:44:28.092697
notes 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).
num_resources 1
num_tags 18
title NIST Standard Reference Simulation Website - SRD 173