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23/05/2019 Materials Studio - Wikipedia

Materials Studio
Materials Studio is software for simulating and modeling materials. It is
Materials Studio
developed and distributed by BIOVIA (formerly Accelrys), a firm
specializing in research software for computational chemistry, Developer(s) Accelrys, now
bioinformatics, cheminformatics, molecular dynamics simulation, and BIOVIA
quantum mechanics.[3] Initial release 2000[1]

This software is used in advanced research of various materials, such as

Stable release 5.5.2[2] / 2017
polymers, carbon nanotubes, catalysts, metals, ceramics, and so on, by Operating system Windows 7, 8
universities (e.g., North Dakota State University[4]), research centers, and Platform IA-32, x86-64
high tech companies.
Available in English
Materials Studio is a client–server model software package with Microsoft Type Materials
Windows-based PC clients and Windows and Linux-based servers running science,
on PCs, Linux IA-64 workstations (including Silicon Graphics (SGI) Altix) chemistry
and HP XC clusters. License Proprietary
Contents /products
Software components
Basic workflow
See also
studio (http://ac
Software components via-materials-st
Analytical and Crystallization: to investigate, predict, and modify
crystal structure and crystal growth. As of 7 August 2016
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
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
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 1/2
23/05/2019 Materials Studio - Wikipedia

Materials Component Collection

Materials Visualizer

Basic workflow
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
Quantum chemistry computer programs
Comparison of software for molecular mechanics modeling
Molecular design software
List of software for Monte Carlo molecular modeling
List of software for nanostructures modeling

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

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