The modern computational chemist has access to massive amounts of data, and powerful codes for performing full electronic structure calculations of a given chemical structure or exploring the configurations of a system as it evolves over time or in the presence of external stimuli. However, these tools present a high learning curve and are not easily integrated with one another. We are addressing these challenges by developing a state-of-the-art computational chemistry workbench that will make the premier computational chemistry codes and databases easily accessible to practitioners in chemistry and materials research.

The workbench will feature an open, extensible application framework with local and remote job execution using MoleQueue; a library focused on reading output from quantum codes called OpenQube; advanced visualization and analysis of chemical structure; and an input structure editing and input file generation system. In addition, all input and output will be stored in a database with several descriptors to make searching previous work simple. This data-centric approach to chemistry will empower users to efficiently collaborate, innovate, and push the boundaries of what is possible in research.

To strengthen our ties within the community, we are collaborating with the members of the Blue Obelisk group, which promotes open source, open standards and open data, and also contributing to the development of Avogadro, a leading open-source 3D molecule editor.