![]() Unlimited numbers of chemical occupants per site - e.g., to allow for subsitutional disorder.Build any crystal structure, using the Crystal Editor: spacegroup, unit cell parameters plus asymmetric unit.Calculates vibrational modes, including frequencies and simulated infra-red spectrum, plus interative visualizations of vibrations in the Vibrations Explorer.Provides energy output, available in graphical form during the course of the refinement cycle, and later, via a menu command.(Parameterised potentials calibrated using DFT, for greater accuracy.) ![]()
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