Digitally capturing the "scientific workflow" will be a key component to modernizing scientific data management. Defined in this context, a scientific workflow is the encapsulation of all processes and accompanying relevant data necessary to reproduce and validate an experiment. Thus, a workflow must include defining the specific tools (software), parameters and inputs, assumptions, and provenance information, and the way in which they were used to produce a result.
Researchers within the Thermodynamics and Kinetics Group have identified a number of key areas where improvement upon current practice is critical to success of the Materials Genome Initiative (MGI). These include:
Data Repositories and Informatics:
Capture and automation for simulation processes and provenance prototype efforts: