1. Sustainability
Chuck Ward Materials & Manufacturing Directorate

2. Materials & Manufacturing Directorate Origins: December 4, 1917
“The Material Section is organized primarily to initiate and carry on all necessary research work in connection with the development of the material and process specifications.”

3. Large Project-based Repositories
Northwestern
285,000+ compounds
Crystal structure
Phase diagrams
python API
UC Berkeley & LBNL
58,123 compounds
41,952 band structures
1,243 elastic tensors
Phase diagrams
REST API
OQMD:
An Open Quantum Materials Database
Duke
51,367 compounds
Thermodynamic props
Magnetic props
Crystal structure
Phase diagrams
REST API
Harvard
2.3 million organic semiconductors
Solar cell performance
Principle energy levels

4. NIST Materials Data Repository

5. Materials Data Facility

6. MAIhub Industrial Collaboration & Business

7. “Materials” Data Workflow
“Can you find and reuse your own data?” Jim Warren, Feb 6, 2017
“internal” processes & infrastructure
Is this 75…85…95% of the effort by a researcher to “share” data?
Infrastructure sustainability begins at home in the lab…
Source: Materials Data Infrastructure – A TMS Study, 2017

8. e-Collaboration Platforms
Univ. Michigan – Materials Commons
Air Force Research Laboratory - ICE
Georgia Tech - MATIN
Johns Hopkins - SciServer
Timely and Trustworthy Curating and Coordinating Data Framework (T2C2)
Purdue University
Univ. Illinois – T2C2
Timely and Trusted Curation and Coordination

9. Key ICE Functions
Collaborative group and project spaces to share data, research notes, tasks, and visualizations
Integrated access to modeling code, data analysis tools, and high performance computing resources
Seamless collection of experimental and simulation data from equipment, operators, and simulation
Assured data pedigree, provenance, and discovery
Single sign-on, identity management, and role-based access controls to data and components

10. Integrated Collaborative Environment

11. ICE System Architecture

12. Workflow Management
Workflow from scientific instruments is a key barrier to progress!

13. Metadata Capture

14. Integrated Internal & External Search

16. Semantic-based Tools for Materials Data Management
Robust Mid-level Materials Ontology Ready for Crowd- sourcing and Initial Experimental Research Use
Significantly Expand Size of, and Integration Across Data Stores
Propose and Demonstrate Computational Approaches for Establishing Provenance
Provide Access Control for Linked Materials data and Computational Functions