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

• 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

• 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