The Computational Materials Repository

34 Introduction and usage of CMR1 The number of results that were found. The time specifies how long it tookto determine the calculations belonging to the result set. This excludes thetime to actually build the web page. In some cases results are automaticallycached, then the time to read the cached result is displayed.2 The page navigation. Clicking on three will navigate to page three.3 A list of related keywords that are determined by looking at other keywordsthat results have in the result set. These are counted and added indescending order as suggestions. A click on the keyword will add thekeyword to the query and execute it; a click on the “+” beside a keywordwill add the keyword to the query, but execute it in a new window.4 The id ref is the id in the database. This mustn’t be confused with theunique identifier presented in 2.6. A click on it will show all calculationdetails.5 The atoms contained in this calculation. A click on the atom will add theatom to the query and restrict the results to calculations containing it. Ifthe query restricts to multiple atoms only results containing all the itemswill be shown.6 The keywords in this calculation. A click on them will add the selectedkeyword and execute it.7 A link to the query that produced this result. It can be used to get quicklyback to the presented view. Note that the query is linked and not thecurrent results: visiting this url will show always an up to date view of thedata.8 Download links left to right: A click on the ASE icon will download a scriptthat opens the calculation with the ASE tool “ag” which is capable ofdisplaying the atoms and initiate a new calculation. The CMR link providesa python script template that allows to modify, delete this calculation (anexample is shown in the appendix 4.2), and the JSON download providesthe data in JSON[20]. Last but not least an xyz[21] file can be obtained.The ASE,and xyz download are however only available for GPAW, Dacapoand ASE created files.9 JMol view allows to look at the atom in 3D. This third-party tool needs ajava plugin for the web browser.The navigation for the results of the Genetic Algorithm and the heat mapare basically the same. For example a click on the id ref in Fig. 2.15 will open adetailed view of the clicked result.2.4 Querying and AnalysisCombining the strengths of the PHP/HTML interface and the python interfacemakes work more efficient: the PHP/HTML interface is good for identifyingand verifying data while the python interface provides the ability to filter, print,export and conduct further analysis. It is furthermore capable of connecting tomultiple CMR instances, for example a CMR database at CAMD and one at another institute in order to combine these results in some way. In this section we