Materials Studio

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Materials Studio
Developer(s)Accelrys, now BIOVIA
Initial release2000; 24 years ago (2000)[1]
Stable release
5.5.2[2] / 2017; 7 years ago (2017)
Operating systemWindows 7, 8
PlatformIA-32, x86-64
Available inEnglish
TypeMaterials science, chemistry
LicenseProprietary commercial
As of7 August 2016

Materials Studio is software for simulating and modeling materials. It is developed and distributed by BIOVIA (formerly Accelrys), a firm specializing in research software for computational chemistry, bioinformatics, cheminformatics, molecular dynamics simulation, and quantum mechanics.[3]

This software is used in advanced research of various materials, such as polymers, carbon nanotubes, catalysts, metals, ceramics, and so on, by universities (e.g., North Dakota State University[4]), research centers, and high tech companies.

Materials Studio is a client–server model software package with Microsoft Windows-based PC clients and Windows and Linux-based servers running on PCs, Linux IA-64 workstations (including Silicon Graphics (SGI) Altix) and HP XC clusters.

Software components[edit]

  • Analytical and Crystallization: to investigate, predict, and modify crystal structure and crystal growth.
    • Morphology
    • Polymorph Predictor
    • Reflex, Reflex Plus, Reflex QPA: to assist the interpretation of diffraction data for determination of crystallic structure, to validate the results of experiment and computation.
    • X-Cell: indexing for medium- to high-quality powder diffraction data from X-ray, neutron, and electron radiation sources.
  • Quantum and Catalysis
    • Adsorption Locator: to find the most stable adsorption sites for various materials, including zeolites, carbon nanotubes, silica gel, and activated carbon
    • CASTEP: to predict electronic, optical, and structural properties
    • ONETEP: to perform linear-scaling density functional theory simulations
    • DMol3: quantum mechanical methods to predict materials properties[5]
    • Sorption: to predict fundamental properties, such as sorption isotherms (or loading curves) and Henry's constants
    • VAMP: high-speed calculation of a variety of physical and chemical molecular properties, e.g., for quick screening during drug discovery
    • QSAR, QSAR Plus: to identify compounds with optimal physicochemical properties.
  • Polymers and Classical Simulation: to construct and characterize models of isolated chains or bulk polymers and predict their properties
  • Materials Component Collection
  • Materials Visualizer

Basic workflow[edit]

  • Materials Visualizer is used to construct/import graphical models of materials
  • Accurate structure is determined by quantum mechanical, semi-empirical, or classical simulation
  • Various required properties may be predicted/analyzed

See also[edit]


  1. ^ "Materials Studio References". DS BIOVIA. Dassault Systèmes BIOVIA. Retrieved 24 January 2017.
  2. ^ "Materials Studio - Updates". DS BIOVIA. Dassault Systèmes BIOVIA. Archived from the original on 2 February 2017. Retrieved 24 January 2017.
  3. ^ BIOVIA Materials Studio overview, BIOVIA website
  4. ^ "NDSU CHPC/Software/MS Home Page". Archived from the original on 27 September 2007.
  5. ^ DMol3