Sustainability Chuck Ward Materials & Manufacturing Directorate

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.”

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

NIST Materials Data Repository https://materialsdata.nist.gov/dspace/xmlui/

Materials Data Facility http://www.materialsdatafacility.org

MAIhub Industrial Collaboration & Business https://maihub.org

“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

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

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

Integrated Collaborative Environment

ICE System Architecture

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

Metadata Capture

Integrated Internal & External Search

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