Center for Hierarchical Materials Design

CHiMaD/NIST ODI Virtual Seminar Series 2021-22



Abhijith Gopakumar, Wolverton Group, Northwestern University

Fair Data in

NSF chimad-logo.jpg




Pre-Meeting Day 1: Tuesday, May 26, 2020


1 PM - 1:10 PM Peter Voorhees (CHiMaD & Northwestern University) Review of Workshop Events & Introduction to Spoke Partners Presentations of their tools/datasets/platforms & existing online instructional resources


1:10 PM - 1:50 PM Patrick Su, Robert Kaufman, Steve Konstanty, Klara Nahrstedt (University of Illinois) 4CeeD usage system and backend representation of 4CeeD; new Joint PhD program

Questions & Discussions

1:50 PM - 2:05 PM


2:05 PM – 2:45 PM Glenn Tercae, Brian Puchala, John Allison (University of Michigan) 

                             Materials Commons

                             CASM, CASM-Learn

Questions & Discussions

2:45 PM – 3:00 PM


3:00 PM – 3:40 PM Ben Afflerbach, Ryan Jacobs, Dane Morgan (University of Wisconsin) Skunkworks program, Skunkworks educational materials, 1-week course/lab materials with Citrine, REU summer materials and MAST-ML, ML tool

Questions & Discussions

3:40 PM – 3:55 PM


3:55 PM – 4:00 PM Peter Voorhees (CHiMaD & Northwestern University) 


Pre-Meeting Day 2: Wednesday, May 27, 2020

Start Meeting

1:00 PM Laura Bartolo (CHiMaD & Northwestern University) 


1:10 PM - 1:50 PM Logan Ward, Marcus Schwarting, Ben Blaiszik, Ian Foster (CHiMaD/University of Chicago with Northwestern) Materials Data Facility, Spoke and selected NU Datasets


1:50 PM - 2:30 PM Tiberiu Stan, Jon Emery, Peter Voorhees (CHiMaD/ Northwestern University) Plan for Instructional Tutorial Development & use of Workshop Webex and SLAC channel

Questions & Discussions

2:30 PM - 2:45 PM


2:45 PM - 3:15 PM Zachary Trautt (NIST) Fair Data, Software Carpentry & PFHub

Group Discussion

3:15 PM - 3:45 PM What participants want to do at Workshop to ensure common objectives

Follow Up Questions & Discussions

3:45 PM - 3:50 PM


3:50 PM – 4:00 PM Laura Bartolo (CHiMaD & Northwestern University) Review plans for Thursday, June 11 Workshop


Workshop: Thursday, June 11, 2020


Tutorials with Leads

NIST: Zach Trautt, Platform support on Github

NU: Jon Emery, CNNs PyTorch segment analyze datasets

UofC: Logan Ward, Instructional materials

UIUC: Patrick Su, Scripts data analysis Jupyter notebooks & 4CeeD system

UM: David Montiel Taboada, Using PRISMS-PF phase-field framework

UWI: Benjamin Thomas Afflerbach, Python notebook predict property


Post-Meeting Summary: Friday, June 12, 2020

Presentation about June 11 Workshop efforts

10 AM

                  Python Notebook Scripts

                              Robert Kaufman, Xiaoyang Wang, Patrick Su,

                              Klara Nahrstedt, Ben Afflerbach, David Montiel-Taboada

                  CNN/ML Tutorial

                               Jon Emery, Tiberiu Stan, Ben Blaiszik

                  Delivery of Educational Modules

                               Zachary Trautt, Gilad Kusne, Klara Nahrstedt,

                               Jon Emery, Ben Afflerbach, David Montiel-Taboada

Group Discussions

11 AM 

                  Next Steps with Workshop Educational Resources
                               Finalize educational resources
                               Submit resources to repository of choice
                               Register resources in NMRR

                  Next Steps with Workshop Paper
                              Interest in contributing to joint paper
                              Main points of paper
                              Timeline for writing paper




2019 NIST/CHiMaD Materials Microscopy Data Conference

May 15-16, 2019 (NIST National Cybersecurity Center of Excellence)



Day 1: Wednesday, May 15


8:30 AM - 8:45 AM James Warren (NIST)/Peter Voorhees (CHiMaD & Northwestern University) 


8:45 AM - 9 AM Materials Data Infrastructure Hackathon Recap, Zachary Trautt, NIST

9 AM - 9:15 AM Materials Microstructure Workshop Recap, Jeff Rickman, Lehigh University

Keynote Talk

9:15 AM - 10:15 AM Vivien Bonazzi NIH Senior Advisor for Data Science and Data Commons Pilot Phase

                              Program Leader


10:15 AM - 12 PM John Henry Scott, NIST

                           Task 1:  Identify which metadata terms

                                        should be included in a core

                                        set needed to answer the 

                                        competency questions (i.e.

                                        “Jim Gray’s 20 questions”)

                           Task 2:  For a subset of the metadata

                                        terms, generate a one

                                        sentence definition, decide on a

                                        data type, and write down any

                                        constraints on the value 

                            Task 3: For a core set of concepts,

                                        attempt to define semantic

                                        relationships between the


Sample History

1 PM - 5 PM Carrie Campbell, NIST

                   Task 1: Testing existing sample history

                               schemas with literature records or

                               group members' input

                   Task 2: Identify gaps between what's in

                               current schema and what people

                               have identified as being important

                   Task 3: Modify existing schemas based on

                               identified gaps


1 PM - 5 PM June Lau, NIST

                   Task 1: Review participants' bulleted list of

                               things that happens from the time 

                               you decide to look at a sample to the

                               point when the experiment and 

                               analyses of experimental results are


                   Task 2: View current NIST EM schema. 

                   Task 3:  Reconcile Participants' bulleted lists

                                and NIST's current schema

Day 2: Thursday, May 16

Small Group Sessions

8:30 AM - 9:30 AM Small Group Sessions 


                            Sample History


Sample History Presentation  

9:45 AM - 10 AM Carelyn Campbell, NIST

Metadata Presentation 

10 AM - 10:15 AM John Henry Scott, NIST

Workflow Presentation

10:15 AM - 10:30 AM June Lau, NIST


10:30 AM - 10:45 Questions for Presenters

Integration Discussion

11 AM - 11:15 AM Integration Discussion

Wrap Up & Next Steps

11:30 AM - 11:45 AM Carelyn Campbell, NIST  



2019 NIST/CHiMaD Video Conference


Workflow, June Lau, April 9, 1:30-3:00PM ET

 To learn more about the conference click here.

Vocabulary/Metadata, John Henry Scott, March 19, 1:30-3:00PM ET

 To learn more about the conference click here.

Sample HistoryCarelyn Campbell, March 5, 1:30-3:00PM ET

 To learn more about the conference click here.



2018 NIST/CHiMaD Materials Microscopy Data Conference

October 25-26, 2018 (Northwestern University)


To learn more about the conference click here

To learn more about the small group sessions held at the conference click here.


Day 1: Thursday, October  25


8 AM - 8:15 AM Begum Gulsoy, CHiMaD, Welcome & Goals of Workshop

Keynote Talk

8:20 AM - 8:40 AM Robert Hanisch, NIST, "Materials Microscopy Data in a Big Data World”

Plenary Talks

8:40 AM - 9 AM John Henry Scott, NIST

9 AM - 9:20 AM Marcus Hanwell, Kitware

9:35 AM - 9:55 AM Kristin Munch, NREL

9:55 AM - 10:15 AM June Lau, NIST

10:15 AM - 10:35 AM Vinayak Dravid, Northwestern 

Rapid Talks - Instrument Vendors

10:35 AM - 11 AM Will Harris, Zeiss

                           Stephen Mick, Gatan

                           Julio Rodriguez, Hummingbird 

                           Partick Phillips, Jeol

                           Chris Meyer, Nion

Rapid Talks - Data Curation Tools

11 AM - 11:20 AM Carelyn Campbell, NIST & CDCS

                           Steve Konstanty, UIUC & 4CEED

                           Matthew Jacobsen, AFRL & HyperThought

                           Tracy Berman, U of MI & Materials Commons

 Rapid Talks - Big Data: Repositories & Platforms

11:40 AM - 12 PM Ian Foster, U of Chicago & MDF/NUCAPT

                           Max Hutchinson, Citrine Informatics & Citrine

                           David Elbert, JHU & SciServer

                           Melissa Cragin, UIUC & MBDH

Small Group Sessions 

To learn more about the small group sessions held at the conference click here.

1 PM - 4:45 Small Group Sessions

Group A Workflow

What are the barriers & connectors of EM and X-ray microscopy in the following areas:

                                                * Instrument/data network infrastructure needs?    

                                                * Metadata capture (harvesting, ingesting, extracting)?

                                                * Effective information building?

Group B Metadata

What are the key concepts for materials microscopy data and the relationships between these concepts?                                                                     

Group C Sample History 

What would you want to include about your sample history (generation & processing) and sample preparation?                                                                               

                                                *  Compare CDCS, Materials Commons & HyperThought

                                                *  Identify common elements for common general schema

Welcome Reception, Vendors & Developer Demos

5 PM - 7 PM Welcome Reception, Vendors & Developers Demos


Day 2: Friday, October  26

Small Group Sessions

8:15 AM - 11:30 AM Small Group Sessions Presentations

Wrap Up & Next Steps

11:30 AM - 12 PM Carelyn Campbell, NIST

Open teleconference calls on each topic before May 2019 in February, March, & April 2019

Follow up workshop on May 15 & 16, 2019, NIST Gaithersburg, MD




2017 Summit on Data & Analytics for Materials Research

September 25-27, 2017 (Institute for Bioscience and Biotechnology Research, Maryland)



Day 1: Monday, September 25

Broad view for entire materials community

9 AM  -  9:15 AM David L. McDowell, Institute for Materials, Welcome

9:15 AM  -  9:30 AM Surya Kalidindi, IDEAS:MD3, Georgia Tech, Welcome

Session chair: David L. McDowell, Institute for Materials/Georgia Tech

9:30 AM  -  10:20 AM Plenary Lecture: Aerospace Relevant Materials

Amra Peles, Pratt & Whitney, United Technologies

10:30 AM  -  12:00 PM Oral Presentations: Case studies in Accelerated Materials Design, Development, or Deployment

Nouamane Laanait, Oak Ridge National Lab

Hamid Garmestani, Georgia Tech

Wei Chen, Northwestern University

Session Chair: Eva Campo, National Science Foundation

1:30 PM  -  3:00 PM Oral Presentations: Materials Data Analytics, Deep Learning, or Artificial Intelligence in data driven application

Marius Stan, Argonne National Laboratory

Dane Morgan, UW-Madison (Video conversation: Access to Large Datasets Transforms Materials Science)

Turab Lookman, Los Alamos National Lab

Session Leaders: James Warren, National Institute of Science and Technology, and Marius Stan, Argonne National Laboratory

3:30 PM  -  5:00 PM Workgroup Session: The Intersection of MGI & AI

Marius Stan, Argonne National Laboratory

James Warren, NIST


Day 2: Tuesday, September 26

Targeted views for Panels & Working Groups

9 AM  -  9:20 AM Day One Recap: What was presented? What are opportunities/gaps?

Surya Kalidindi, IDEAS:MD3, Georgia Tech

Peter Voorhees, CHiMaD, Northwestern University (Video conversation: Challenges & Opportunities with Modern Materials Design)

Session Chair: Ian Foster, CHiMaD, University of Chicago, Argonne National Laboratory

9:30 AM  -  10:20 AM Plenary Lecture: Data Science

Robert Hanisch, National Institute of Science and Technology, Office of Data and Informatics (presentation)

10:30 AM  -  12:00 PM Oral Presentations Session: International Advances in Materials Data Management and Infrastructure

Yanjing Su, National Institute for Materials Science (presentation)

Sebastiaan Huber, Ecole Polytechnique Federale de Lausanne

Surya Kalidindi, IDEAS:MD3

Session Chair: Laura Bartolo, CHiMaD, Northwestern University

1:30 PM  -  3:00 PM Oral Presentations Session: Strategies for High Throughput Screening of Materials

Zach Trautt and Gilad Kusne, NIST

Andriy Zakutayev, National Renewable Energy Laboratory

Working Group: RDA WG International Federation of Materials Resource Registries

Laura Bartolo, CHiMaD

Chandler Becker and Ray Plante, NIST

Session Chair: Javier Llorca, Polytechnic University of Madrid

3:30 PM  -  5:00 PM Oral Presentations Session: Multiscale Experiments and Multiscale Materials Models

Javier Llorca, IMDEA Materials Institute

Sergei Kalinin, Oak Ridge National Laboratory

Day 3: Wednesday, September 27 (Wrap Up/Closing)

Session Chair: Carelyn Campbell, NIST (Video conversation: Challenges & Opportunities with Modern Materials Design)

8:30 AM  -  9:45 AM Funding Agencies Session: Priorities, Goals, Opportunities & Possible New Strategies

Daryl Hess, Alexis Lewis, National Science Foundation

Charles Ward, Air Force Research Laboratory

James Warren, National Institute of Science and Technology

Session Chair: Mike Valley, Sandia National Laboratory

9:50 AM  -  10:20 AM Plenary Lecture: Soft Materials

Juan de Pablo, CHiMaD, University of Chicago (Video conversation: Access to Large Datasets Transforms Materials Science)

Session Co-Leaders: Catherine Brinson, NU & William Harris, Zeiss (Video conversation: Accelerating Materials Discovery with Microscopes and Big Data)

10:30 AM  -  11:30 AM Breakout Group: Strategies for Increased Adoption of Materials Data/Informatics Toolsets in Materials Research

Catherine Brinson, Northwestern University (Video conversation: Accelerating Materials Discovery with Microscopes and Big Data)

William Harris, Zeiss

11:30 AM  -  11:45 AM Closing Remarks (Video excerpt)

Peter Voorhees, Northwestern University

1:00 PM  -  5:00 PM Special Session: Polymer Pilot Project & Prototype Infrastructure

MGI Tools Hands-on Workshop (pdf)
Materials Data Facility, Logan Ward, University of Chicago/CHiMaD (presentation)
Materials Knowledge System (MKS): Daniel Wheeler, NIST
Materials Innovation Network (MATIN): Aleks Blekh, Georgia Tech
Cloud of Reproducible Records: Faical Yannick P. Congo, NIST
NIST Materials Data Curation System (MDCS) & Materials Resource Registry: Zachary Trautt, NIST


2016 CHiMaD Materials Data & Analytics for Materials Research Summit

October 31- November 2, 2016 (Northwestern University)

You can download a copy of the list of participants and observers here. 

A listing of the members of the Steering and Organizing Committees is available here.


Day 1: Monday, October 31

Broad view for entire materials community

8:45 AM  -  8:50 AM  Peter Voorhees, Northwestern U, Welcome  

8:50 AM  -  9:00 AM  James Warren, NIST, Welcome

9:00 AM  -  10:45 AM Keynote Materials Talks

Innovations in Materials Design, Moderator: Ian Foster, University of Chicago

Greg Olson, Northwestern University  Speaker  Bio  |  Presentation

Juan de Pablo, University of Chicago  Speaker  Bio  |  Presentation  

Data Curation

Moderator: Chandler Becker, NIST

John Allison, University of Michigan  Speaker  Bio  

Claudia Draxl, Humboldt University of Berlin Speaker  Bio Presentation

11:00 AM- 12:45 PM   Keynote Materials Talks

Materials Analytics, Moderator: Emine Gulsoy, CHiMaD/Northwestern University

Elizabeth Holm, Carnegie Mellon University  Speaker  Bio  |  Presentation

Jed Pitera, IBM  Speaker  Bio | Presentation

Education, Workforce Development, Diversity, & Industry,

Moderator: Marius Stan, Argonne National Laboratory 

Katsuyo Thornton, University of Michigan  Speaker  Bio   |  Presentation

Alejandro Strachan, Purdue University   Speaker  Bio    | Presentation 

1:00 PM -  1:45 PM     Lunch

2:00 PM -  3:00 PM     Keynote Materials Talks

Sustainability, Public/Private Partnerships, & Industry

Moderator: Ben Blaiszik, University of Chicago

David Furrer, Pratt & Whitney Speaker  Bio  |  Presentation

Bryce Meredig, Citrine  Speaker  Bio Presentation

3:15 PM – 5:00 PM    Hands-on Materials Data Demos/Exhibits & Kickoff Reception

Exhibitors:  ASM, Citrine, MagPie, Materials Data Facility,Materials Resource Registry, Materials Data Curator System,

National Data Services, NanoHub, NanoMine, NIMS MatNavi,NoMaD, OQDB

Day 2: Tuesday, November 1

Targeted views for Panels & Working Groups

9:30 AM  -  11:00 AM Challenges in Data Design for Emerging Reconfigurable Soft Materials

Moderator: Juan de Pablo, University of Chicago,  Speaker  BioPresentation

Marcus Müller, University of Göttingen,  Speaker  Bio  |  Presentation

Christopher Spadaccini, Lawrence Livermore National Laboratory Speaker  Bio  | Presentation 

Alexander Hexemer, Lawrence Berkeley National Laboratory Speaker  Bio  |  Presentation

11:15 AM – 1:00 PM (Parallel sessions)

Panel 1: Education, Workforce Development, Diversity & Industry

Moderator: Ricardo Kiyohiro Komai, Northwestern University

Panelists: Emine Gulsoy, CHiMaD/ Northwestern; Elif Ertekin, U of Illinois; Larry Berardinis, ASM for Tom Searles, Materials Data Management/Granta Design

WG 1:  Overview of Materials Data Curation Tools

Leads: Carelyn Campbell, Ben Blaiszik, Laura Bartolo | C. Campbell Report Out Presentation

1:30 PM -  2:30 PM     Lunch

2:30 PM -  4:30 PM     (Parallel sessions)

Panel 2:  Sustainability, Public/Private Partnerships, & Industry

Moderator: Jason Sebastian, Questek

Panelists: Ian Foster, U of Chicago; Bryce Meredig, Citrine; Arno Merkle, Zeiss; Charles Ward, AFRL

WG 2: International Federation of Materials Resource Registries

Lead: Chandler Becker (NIST)|  Presentation

4:30 PM – 5:30 PM     Materials Research Posters

Day 3: Wednesday November 2 (Wrap Up/Closing)

9:00AM - 11:00AM     (Parallel sessions)     

Panel 3: Introduction to Materials Analytics Introduction & Current Efforts:

Introduction:  Ankit Agrawal, Northwestern University          

Panelists: Turab Lookman, Los Alamos National Laboratory;

Amanda Petford-Long, Argonne National Laboratory

WG 3: Refine preliminary Materials Data Schemas

Moderators: Carelyn Cambell Presentation/ Zach Trautt, NIST / Presentation

Atom Probe

Mechanical Processing/Thermomechanical Processing (metallic)

Phase Diagram


11:00AM -  11:15 AM Break

11:15 PM -  12:30PM  Report outs by all Panels & WGs / Summit Closing Session, Peter Voorhees & Carelyn Campbell

Presentation | Presentation | Presentation


CHiMaD Buiding an Interoperable Materials Data Infrastructure Workshop

May 2, 2016 (CHiMaD Headquarters)

You can download a copy of the final agenda and list of participants and observers here.

CHiMaD Building and Interoperable Materials Infrastructure Workshop

The CHiMaD Building an Interoperable Materials Data Infrastructure Workshop brought together researchers involving major computational and experimental materials data projects in answering two key questions:

  • Are we ready to start assembling, from many diverse pieces, a distributed materials data infrastructure that will bring mutual benefit for the U.S. materials community as well as the individual projects involved?
  • If so, then what must be done to achieve such connectivity? Can we plan some concrete, low-barrier next steps to reach greater interconnectivity? 

Representative observers from the funding agencies (DOD, DOE, NIST, NSF, ONR) of the National Science and Technology Council (NSTC) Committee on Technology's Subcommittee of the Materials Genome Initiative (SMGI) were present at the event.

The Workshop began with brief updates from projects and then broke into four discussion groups to consider particular aspects of: 1) materials design research, 2) tools & services, 3) infrastructure, and 4) interoperability. Each group also discussed identifying concrete, actionable, low-barrier next steps.


Building an Interoperable Materials Data Infrastructure & Materials Data Facility
Ian Foster (University of Chicago / Argonne National Laboratory)

Gerhard Klimick (Purdue University)

Michael Zentner (Purdue University)

Materials Project
Qimin Yan (Lawrence Berkeley National Laboratory)

Materials Data Curation System
Sharief Youssef (National Institute of Standards and Technology)

Materials Commons
Brian Puchala (University of Michigan)

National Data Service
Kenton McHenry (National Center for Supercomputing Applications)

ICE System
Matt Jacobsen (Air Force Research Laboratory)

Citrine Informatics
Bryce Meredig (Citrine Informatics)

Materials Simulation Toolkit (MAST)
Tam Mayeshiba (University of Wisconsin)

Open Quantum Materials Database (OQMD)
Vinay Hedge and Logan Ward (Northwestern University)

Harvard Clean Energy Project
Alan Aspuru-Guzik (Harvard University)

Cormac Toher (Duke University)

Timely and Trusted Curation/Coordination (T2C2)
Steve Konstanty (University of Illinois)

Two-Dimensional Crystal Consortium (2DCC-MIP)
Vin Crespi (Pennslyvania State University)

Analysis, Discovery of Interface Materials (PARADIM-MIP)
Lynn Rathbun (Cornell University)

Midwest Integrated Center for Computational Materials (MICCoM)
Marco Giovoni (Argonne National Laboratory)

Materials Resource Registry
Ray Plante (National Institute of Standards and Technology)

Working Group Presentations

Group 1: Materials Research

Group 2: Tools and Services

Group 3: Infrastructure

Group 4: Interoperability

Low-barrier Next Steps Presented at the Workshop

Development of modular data models for materials science as part of the Materials Data Curation System User Community (Available now)
Contact: NIST: Zachary Trautt (

The NIST Materials Resource Registry software soon to be publicly available on NIST and CHiMaD/MDF (Available Summer 2016)
Contacts: NIST MRR & software: Sharief Youssef (
               MDF instance: Ben Blaiszik (

Materials Data Curator System Training

May 3, 2016 (CHiMaD Headquarters)

Materials Data Curator Workshop 

March 2, 2016 (NIST) 


CHiMaD Data, Database & Discovery Workshop I

January 25-26, 2016 (CHiMaD Headquarters)

You can download a copy of the final agenda here.

A list of attendees is available here.

Available presentations:

National Data Services & Midwest Big Data Hub
Ed Seidel

Materials Data Facility
Ian Foster

Working Group I: Infrastructure

Working Group II: Experimental Data

Working Group III: Polymer Nanocomposites Data

Working Group IV: Natural Language Processing (NLP)

Working Group V: DFT

Working Group VI: Building CALPHAD Proto-databases