Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.


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:

Created July 2, 2013, Updated August 16, 2018