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JARVIS: Joint Automated Repository for Various Integrated Simulations
Data provided by National Institute of Standards and Technology
JARVIS (Joint Automated Repository for Various Integrated Simulations) is a repository designed to automate materials discovery using classical force-field, density functional theory, machine learning calculations and experiments.
The Force-field section of JARVIS (JARVIS-FF) consists of thousands of automated LAMMPS based force-field calculations on DFT geometries. Some of the properties included in JARVIS-FF are energetics, elastic constants, surface energies, defect formations energies and phonon frequencies of materials.
Tags: Density functional theory,classical interatomic potential,force-field,python,JARVIS,MGI,MDCS,RESTAPI,automation,
Modified: 2024-02-22
Views: 0
FEASST: Free Energy and Advanced Sampling Simulation Toolkit
Data provided by National Institute of Standards and Technology
The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, modular program to conduct molecular and particle-based simulations with flat-histogram Monte Carlo and molecular dynamics methods. It is a software written in C++ and python which is made publicly available to aid in reproducibility. It is also provided as a service to the scientific community in which there are few , if any, Monte Carlo programs that support flat histogram methods and advanced sampling algorithms. This software is expected to be updated frequently with new methods.
Tags: monte carlo,molecular simulation,free energy,flat histogram,C++,python,
Modified: 2024-02-22
Views: 0
Source of the Refl1d program for modeling and analyzing neutron and X-ray reflectometry data, with the addition of distributed roughness capability.
Data provided by National Institute of Standards and Technology
Source of the Refl1d program for modeling and analyzing neutron and X-ray reflectometry data, with the addition of distributed roughness capability.
Tags: neutron scattering,reflectometry,polarized,Bayesian,roughness,python,
Modified: 2024-02-22
Views: 0
pyPRISM: A Computational Tool for Liquid State Theory Calculations of Macromolecular Materials
Data provided by National Institute of Standards and Technology
Polymer Reference Interaction Site Model (PRISM) theory describes the equilibrium spatial-correlations of liquid-like polymer systems including melts, blends, solutions, block copolymers, ionomers, liquid crystal forming polymers and nanocomposites. Using PRISM theory, one can calculate thermodynamic (e.g., second virial coefficients, Flory-Huggins interaction parameters, potentials of mean force) and structural (eg., pair correlation functions, structure factors) information for these macromolecular materials.
Tags: polymer,theory,liquid-state theory,python,polymer nanocomposite,polymer solution,X-ray scattering,neutron scattering,software,tool,computation,
Modified: 2024-02-22
Views: 0
pyLLE: a Fast and User Friendly Lugiato-Lefever Equation Solver
Data provided by National Institute of Standards and Technology
We present the development of pyLLE, a freely accessible Lugiato-Lefever equation solver programmed in Python and Julia and optimized for the simulation of microresonator frequency combs. Examples illustrating its operation and performance are presented.
Tags: photonics,optics,frequency combs,python,julia,
Modified: 2024-02-22
Views: 0
SRM 3102a Antimony (Sb) Standard Solution Lot No. 140911
Data provided by National Institute of Standards and Technology
This Standard Reference Material (SRM) is intended for use as a primary calibration standard for the quantitative determination of antimony. A unit of SRM 3102a consists of 50 mL of an acidified aqueous solution prepared gravimetrically to contain a known mass fraction of antimony in a high-density polyethylene bottle sealed in an aluminized bag.
Tags: antimony,pure materials,cations,metals,single element solutions,spectrometry,Advanced Materials,
Modified: 2024-02-22
Views: 0