software components:
Analytical and Crystallization, to investigate, predict, and modify crystal structure and crystal growth. MorphologyPolymorph PredictorReflex, Reflex Plus, Reflex QPA, assist the interpretation of diffraction data for determination of crystalic 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 carbonCASTEP, to predict electronic, optical, and structural propertiesONETEP, to perform linear-scaling density functional theory simulationsDMol3, quantum mechanical methods to predict materials propertiesSorption, for predicting fundamental properties, such as sorption isotherms (or loading curves) and Henry’s constantsVAMP, high speed calculating many physical and chemical molecular properties, used, e.g., for quick screening in computational drug discoveryQSAR /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 propertiesMaterials Component CollectionMaterials Visualizer