We used this flexibility to facilitate the management of complex projects. Indeed, not all generated ensembles will be useful for final analysis, as many of them will be preoptimizations, scans or failed attempts at obtaining the desired structure. Nonetheless, it might be desirable to keep them for future consultation. Consequently, a priority flag has been introduced to differentiate ensembles used for final analysis. Visually, this adds a black border around the corresponding nodes on the ensemble map (Figure ). With respect to the data analysis, flagged ensembles gain a priority over unflagged ensembles. Consequently, when generating the CSV file, the user can choose to include only the flagged ensembles, providing only the relevant information in the summary. To enable further organization of the data, the interface offers a classification system based on folders, which is familiar to all users (Figure ). Flagged ensembles can thus be organized as the user desires, which facilitates results management, in particular for complex projects. A CSV file which respects this structure can then be generated. The complete output files of each calculation of a project can also be downloaded, either in a "molecule-based" file structure or a "folder-based" file structure. While CalcUS aims to provide the tools necessary to manage and analyze computational chemistry projects, one can use the interface as an initial calculation creator and manager prior to further local analysis.