The modern scientific workflow takes place increasingly on a computer, or distributed set of computers/nodes/images. This needs to be modeled better, and embraced. Computational chemistry by its very nature takes place almost entirely on a computer, and we have the tools to document all steps in producing, processing/analyzing data, and visualizing data and linking that with publication. In the remainder of this paper  we will discuss our approach to the handling of data and metadata, storing them on a flexible data server platform, integrating computational chemistry data generators (quantum chemistry codes and machine learning networks), and approaches to generate and access the data through the web.

Handling Data and Metadata (Marcus and Bert)