8.1 How can I visualize the results?

USPEX produces a large set of numbers (structures, energies, etc). Post-processing, or analysis of the data, is extremely important. Analysis of these data “by hand” can be quite tedious and time-consuming. By employing efficient visualization, analysis can be carried out much more quickly and can produce valuable additional insights. In this aspect USPEX occupies a unique niche, benefiting from an interface specifically developed for USPEX by Mario Valle to read and visualize USPEX output files using his STM4 visualization toolkit 34, which we recommend to use in conjunction with USPEX. This includes analysis of thousands of structures in a matter of a few minutes, determination of structure-property correlations, analysis of algorithm performance, quantification of the energy landscapes, state-of-the-art visualization of the structures, determination of space groups, etc., including even preparation of movies showing the progress of the simulation! Fig. 17 shows typical figures produced by STM4. To use STM4, you need to have AVS/Express installed on your computer. AVS/Express is not public domain and requires a license. STM4 is available at http://mariovalle.name/STM4.

\includegraphics[scale=0.3]{pic/STM_screenshot.png} \includegraphics[scale=0.4]{pic/B_structure}
Figure 17: STM4 interface for USPEX.

Alternatively, you can visualize USPEX results with other software, e.g., OpenDX, VESTA, etc. VESTA already includes a feature for reading USPEX structure files directly.