CrystalMaker 11.0.0 – Display and manipulate crystal structures.

CrystalMaker is an award-winning Mac program for building, displaying and manipulating all kinds of crystal and molecular structures.

CrystalMaker makes it easy to load structural data and generate photo-realistic images, with the option of “out-of-the-screen” 3D images. Models can be displayed immediately in ball-and-stick, thermal ellipsoid, space-filling, wire-frame, stick and polyhedral model types. All aspects of the model can be extensively customized, with a wide range of photo-realistic or stylized “line-art” representations. See our online gallery for 3D movies, rotating crystals, animations, and slideshows.

Crystal-energy modelling. Whilst earlier versions of CrystalMaker provided geometry optimisation (“relaxation”) and basic energy calclulation for molecular structures, CrystalMaker 11 features a vastly-more powerful crystal-energy modelling engine.
Surface relaxation. The new Relax Slab command allows surfaces to be relaxed. The command starts by using a pair of visible lattice planes to delineate the top- and bottom of a slab. A dummy unit cell is constructed, in the plane of the slab, with a significant “vacuum gap”, so as to provide surface periodicity, without “edge effects” from structures above or below.
Phonons Explorer. CrystalMaker 11 can calculate vibrational modes for crystals, including dispersion curves and structural animations. Lattice waves, or “phonons”, can be visualized for any point in reciprocal space. You can specify two points in reciprocal space and have the corresponding disperson curves shown; simply click on a point on a dispersion curve to define a wave vector and visualize its vibrational mode.
Simulate Temperature & Pressure. The Simulate Temperature & Pressure command lets you simulate the effects of temperature and, optionally, pressure. CrystalMaker will run a Monte Carlo simulation using either constant volume (“NVT”) or constant pressure (“NPT”), using the temperature/pressure you specify. The structure (ideally, a supercell) is updated in real time with energy values plotted.

Full list of changes available here

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