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DISCUS

  • 公開度：3 ★★★
  • ドキュメント充実度：3 ★★★

An open source application to simulate crystal structures and to calculate and refine against diffraction pattern and the pair distribution function. A special emphasis placed is on the simulation of materials with disorder and the package provides many tools to create and distribute defects throughout the crystal. Another strong feature is the simulation of nanoparticles.

基本情報
Last Update:2021/03/05

公式サイト

http://tproffen.github.io/DiffuseCode/

ライセンス

Original License (Free to use) https://github.com/tproffen/DiffuseCode/blob/master/License.txt
利用環境 Binaries for Unix/Linux, Windows, Mac OS are provided. Source codes are also available.
関連キーワード
文献
  • Proffen, TH. and Neder, R. B., "DISCUS, a Program for Diffuse Scattering and Defect Structure Simulations", J. Appl. Cryst., 30, 171-175 (1997).
  • Reinhard B. Neder and‎ Thomas Proffen, "Diffuse Scattering and Defect Structure Simulations: A Cook Book Using the Program DISCUS" (International Union of Crystallography Texts on Crystallography, Oxford University Press, 2009).
その他 Programs included in the package:
  • DIFFEV: A generic minimization program using an evolutionary algorithm.
  • MIXSCAT: A tool to extract differential pair distribution functions by combining x-ray and neutron data.
  • KUPLOT: A general plotting program.
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