Open Interactive Data Analytics Platform for Chemical-Physics Simulations and Experiments

Accelerating the discovery, development and manufacturing of new advanced materials and novel chemical products “twice as fast at a fraction of the cost,” as outlined by the Materials Genome Initiative supported by the Department of Energy’s (DOE) Basic Energy Sciences Program, requires a revolution in scientific knowledge discovery in chemical and materials sciences. This goal can only be achieved by making significant improvements in the way predictive capabilities are used to go from initial concept to manufactured and deployed materials. The way that scientists integrate, analyze, use, store and share diverse and complex data sets from computer simulations and experiments will be revolutionized by developing an open, scalable, extensible software platform coupled with an electronic lab notebook interface. The technical approach will leverage best-in-class open source technologies, and develop new approaches strategically to build an open source platform for chemical-physics simulations, data and analytics. Features will be developed using a scripting language to glue components together on the server-side, with compiled programs providing optimized implementations and access to existing approaches. The client application will build upon existing frameworks to provide a rich, responsive experience using modern web technologies that will be exposed as a part of an open electronic lab notebook interface over the web. The Phase I project will develop a software platform that is exposed through an open source electronic lab notebook interface with support for popular scripting languages. It will offer search, data analytics, using modern web technologies to deliver interactive visualization of chemical data, and offer these advanced capabilities in the electronic notebook interface. The platform will schedule simulations, and create data entries that are available within the notebook, over the web using industry standard web programming interfaces, and as part of the linked semantic web. Data formats will be developed and extended, and experimental data to augment predictive capabilities of in-silico simulations will be demonstrated. This project will leverage investments made by the DOE and other agencies to provide a powerful software platform and electronic notebook for the materials design community. It will create a platform that can serve as a reference for the community. The use of permissive open source licensing will make the platform available to all, with a simple deployment strategy offering the ability to keep data close yet make it available to the wider linked semantic web.