Model CrystalMaker 11 - Crystallography Software
CrystalMaker is the most-efficient way to visualize crystal and molecular structures. Its interactive design lets you "see the wood for the trees" and build your own visual understanding of complex materials. CrystalMaker transcends traditional crystallography software, letting you create dynamical visualizations with rotatable animations. Energy-modelling tools let you design and relax new structures, predict their vibrational properties, and explore how they interface with other materials.
CrystalMaker 11 is the culmination of a 10-year research project, during which time we have sponsored a Ph.D. project and a Knowledge Transfer Partnership (KTP). The aim was to develop accessible energy modelling and lattice dynamics tools for personal computers. This builds on our long-term goal of providing the best visual understanding of complex structures and properties, bringing workstation-level tools to the wider scientific computer - without the need for energy-wasting supercomputers.
CrystalMaker 11 features its own, integrated crystal-energy modelling engine. At the core of this is a massive library of parameterised potentials. The program uses smart selection criteria, based on existing bonding criteria and detailed knowledge of atomic environments. Energy minimisation uses a novel hybrid Monte Carlo and least-squares technique, permitting real-time relaxation - including for surfaces.
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.
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.
As well as providing an interactive visualization of structural changes, this command provides a useful way of disordering an otherwise ideal material, e.g., to provide an "amorphous" structure for subsequent modelling calculations.