Materials Studio
{{Short description|Software for simulating and modeling materials}}
{{Infobox software
| name = Materials Studio
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| developer = Accelrys, now BIOVIA
| released = {{Start date and age|2000}}{{cite web|title=Materials Studio References|url=http://references.accelrys.com|website=DS BIOVIA|publisher=Dassault Systèmes BIOVIA|access-date=24 January 2017}}
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| latest release date = {{Start date and age|2017}}
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| operating system = Windows 7, 8
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| language = English
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| genre = Materials science, chemistry
| license = Proprietary commercial
| website = {{URL|https://www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/biovia-materials-studio/}}
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| AsOf = 7 August 2016
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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.[http://accelrys.com/products/collaborative-science/biovia-materials-studio/ BIOVIA Materials Studio overview], BIOVIA website
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{{Cite web|url=http://www.ndsu.edu/chpc/materials_studio.htm|title=NDSU CHPC/Software/MS Home Page|archive-url=https://web.archive.org/web/20070927231817/http://www.ndsu.edu/chpc/materials_studio.htm|archive-date=27 September 2007}}), 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
- 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[http://people.web.psi.ch/delley/dmol3.html DMol3]
- 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
- 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