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Open Source Web Framework for Chemical-Physics Simulations, Data, and Analytics

Award Information
Agency: Department of Energy
Branch: N/A
Contract: DE-SC0013250
Agency Tracking Number: 215632
Amount: $150,000.00
Phase: Phase I
Program: SBIR
Solicitation Topic Code: 12a
Solicitation Number: DE-FOA-0001164
Solicitation Year: 2015
Award Year: 2015
Award Start Date (Proposal Award Date): 2015-02-17
Award End Date (Contract End Date): 2015-11-16
Small Business Information
28 Corporate Drive
Clifton Park, NY 12065-8688
United States
DUNS: 010926207
HUBZone Owned: No
Woman Owned: No
Socially and Economically Disadvantaged: No
Principal Investigator
 Marcus Hanwell
 (518) 371-3971
Business Contact
 Rafferty Vicki
Title: Dr.
Phone: (518) 371-3971
Research Institution

The Materials Genome Initiative, in which DOE is participating through its Basic Energy
Sciences program, aims to \support US institutions in the e ort to discover, manufacture, and
deploy advanced materials twice as fast at a fraction of the cost". This can only be achieved by
making signi cant improvements to the way that we use predictive capabilities to go from initial
concept to manufactured and deployed materials. The way that scientists integrate, analyze, use,
store and share diverse materials science datasets will be revolutionized by developing a scalable,
extensible web framework.
The technical approach will leverage best-in-class open-source technologies, and develop new
approaches strategically to build an open source web framework 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.
The Phase I prototype will include basic structure editing, scheduling of computational simu-
lations, ingestion of the results, and addition of pertinent information to the triple store. Data will
be stored in a pragmatic form, and interfaces for de ning more complex concepts to pose ques-
tions about the data will be explored, including support for natural language queries, de nition
of operations performed on results to o er exploration of correlations, e.g. solar energy conver-
sion e ciency correlated with chemical concepts such as number of rings, structural similarities,
substructure matches, etc. The integration of experimental data to augment predictive capabili-
ties of in-silico simulations will be demonstrated, o ering both simple analyses and more complex
approaches employing specialized languages.
This project will leverage investments made by the DOE and other agencies to provide a powerful
web application and software framework for the materials design community. It will create a
software 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 o ering
the ability to keep data close yet make it available to the wider linked semantic web.
Keywords: materials science, web framework, discovery, semantic, chemical-physics, simula-
tion, experimental data, materials design, web, data, analytics, visualization
Summary for Members of Congress: Accelerating the development, manufacturing and
deployment of new advanced materials will require a revolution in scienti c knowledge discovery
for materials sciences. This project aims to develop a scalable, extensible web framework that
will allow scientists integrate diverse materials science datasets and use predictive capabilities to
discover next-generation materials.

* Information listed above is at the time of submission. *

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