BIOVIA Analytical and Crystallization

Investigate, predict, and modify crystal structure and crystal growth

Materials Studio's analytical and crystallization software helps investigate, predict, and modify crystal structure and crystal growth. You can simulate particle morphology, predict crystal structure and understand polymorphism, study surface interactions, and design growth mediating additives. Applications include drug candidates, pigments, scale inhibition and explosives.

  • Morphology: Predict crystal morphology from the atomic structure of a crystal, develop tailor-made additives and control solvent and impurity effects.
  • Motif: Analyze connectivity information and categorize and score proposed structures. Motif answers the important question -- do molecules with comparable architecture crystallize in similar bonding configurations as a proposed new structure?
  • Polymorph Predictor: Predict potential polymorphs of a given compound from the molecular structure, study fairly rigid, ionic and non-ionic molecules, and gain vital input for compound patenting and registration.
  • Reflex: Simulate X-ray, neutron and electron powder diffraction, determine crystal structure, assist the interpretation of diffraction data and validate the results of experiments and computation.
  • Reflex Plus: Add Powder Solve technology to the Reflex functionality for a complete package for the determination of crystal structures from medium- to high-quality powder diffraction data.
  • Reflex QPA: Determine the relative proportion of different phases, including both inorganic as well as organic systems, in a mixture based on powder diffraction data.
  • X-Cell: Obtain medium- to high-quality powder diffraction data from X-ray, neutron, and electron radiation sources with this novel and robust indexing algorithm.