With our single integrated graphical user interface (GUI) it is straightforward to prepare, execute, and visualize calculations with ADF, BAND, DFTB, MOPAC, ReaxFF, and COSMO-RS. Switching between different modeling programs and analysis or visualization tools is seamless with just the click of a mouse.
The GUI works out of the box on any popular machine (Windows, Mac or Linux) and calculations can be run and visualized cross-platform effortlessly. Tutorials and videos ensure that anyone can set up and visualize calculations within an hour after downloading.
| Structure builder | |
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| The powerful GUI has a sophisticated but facile structure builder with a large database of structural motifs, (bio)molecules, and crystals. Crystals can be manipulated to create supercells or slabs and complex solvent or gas mixtures can be created with Packmol, e.g. for use with ReaxFF. Structures can be pre-optimized with UFF, MOPAC or DFTB and smoothly further optimized and analyzed with full DFT in ADF or BAND. The preparation and analysis of multiple jobs is a breeze. | |
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| Visualization | |
| Jobs can be run on your local machine or on remote Linux clusters. Output can be visualized cross-platform smoothly to anlyze a wealth of calculated properties: level diagrams, Kohn-Sham orbitals, densities, contours, density of states (DOS), band structures (with Brillouin zone paths), and many spectra. All modeling and visualization modules are highly integrated to facilitate analysis. For instance, a vibration is visualized when its IR peak is clicked and orbitals involved in an excitation are shown when the one-electron contribution is clicked. | |
 
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Movies of vibrations, optimizations, IRCs, and molecular dynamics can be visualized and properties tracked. Various thermodynamic properties of fluid mixtures and solutions can be plotted with the COSMO-RS module. |
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More ADF-GUI screenshots ...
GUI manual, GUI tutorials,
Fully functional versions of all of our software are available for a free 30-day evaluation period.
The programs may be run on any machine at your organization, and full support with answers to any question you have or problems you encounter will be provided.
Just fill out our Free Trial Form.
Other questions? : e-mail us at info@scm.com.
