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The ubiquity of computers has profoundly influenced science. Sophisticated software tools and easy access to high-performance computing promises to be a continuing source of technological advancement. In the arena of materials science, modeling capabilities have improved dramatically in recent years, leading to what will ultimately be a paradigm of “materials by design.”
The impressive growth brought about by modern computers has accentuated the need for more developed data-related tools. Enormous quantities of scientific data are produced daily testing the limits of historically adequate modes of communication and collaboration. Foundational concepts in science such as reproducibility and peer-review are compromised by the constraints imposed by traditional mechanisms for scientific data dissemination.
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: