Hands-on Workshop & Panel on FAIR Workflows in Materials Science
Organizers: KJ Schmidt (University of Chicago), Arun Mannodi Kanakkithodi (Purdue University), Ale Strachan (Purdue University)
Dates and Location
- Purdue University
Hall for Discovery and Learning Research
Room 131
207 S. Martin Jischke Drive
West Lafayette, IN 47907 - August 13-14, 2024
Background
Experimental data analysis and simulation workflows and models are at the core of the daily activities of material researchers and engineers worldwide. Making these workflows and the data they generate findable, accessible, interoperable, and reusable (FAIR) as well as reproducible is critical to accelerate innovation and improve reproducibility. In addition, FAIR workflows and data are crucial to unleashing the power of machine learning and artificial intelligence and accelerating innovation.
Supported by the NSF’s Materials Research Coordinating Network (MaRCN), this workshop will consist of two main activities:
- Hands-on workshops to introduce materials researchers from academia, national labs, and industry to state-of-the-art FAIR workflows.
- Expert panel to discuss state-the-art, gaps, and possible collaborative work to move the community forward.
Registration and financial support
Registration is free, and we have limited funds to support the participation of graduate students and early career researchers. Support and seats are limited, please register now by following this link.
Important: Please complete all fields in the registration form and use the comment box on the registration page to write a short paragraph about your research/work. Indicate your research group or advisor and discuss how your participation will influence your future work. This information will be used to assign financial support.
Financial support: selected participants who need to drive over 50 miles to Purdue University and less than 5 hours drive will receive a $500 stipend. Selected participants outside of a 5-hour drive will receive an $800 stipend.
Travel information: https://www.purdue.edu/visit/index.php
Hands-on workshops
- KJ Schmidt, U Chicago, USA
- Cultivating a FAIR Ecosystem with Garden and Foundry-ML (https://ai-materials-and-chemistry.gitbook.io/foundry)
- Ale Strachan, Juan Carlos Verduzco, and Rushik Desai. Purdue University, USA
- FAIR workflows and data on nanoHUB: Sim2Ls and ResultsDB (https://nanohub.org)
- Kamal Choudhary, National Standards of Science and Technology, USA
- Hands-on introduction to Jarvis database and tools (https://jarvis.nist.gov/)
- Nicola Marzari, Giovanni Pizzi, Xing Wang, Julian Geiger, EPFL & PSI, Switzerland
- Aiida - Automated Interactive Infrastructure and Database for Computational Science (https://www.aiida.net)
- Fang Liu, Emory University
- Autosolvate, an open-source software toolkit that streamlines the workflow for QC calculation of explicitly solvated molecules (https://flgroup.emorychem.science/software/)
Agenda
| Tuesday, August 13, 2024 | Wednesday, August 14, 2024 |
|---|---|
| 8:00 AM: Welcome & Introductions - Ale Strachan | 8:00 AM: Panel - FAIR models: lessons learned, present, and future Moderator: Arun Mannodi Kanakkithodi (Purdue) Panelists: Choudhary, Liu, Marzari, Pizzi, Schmidt, Strachan |
| 8:10 AM: Aiida - Automated Interactive Infrastructure and Database for Computational Science Xing Wang, Julian Geiger, Nicola Marzari, Giovanni Pizzi (EPFL & PSI) |
9:30 AM: Break |
| 8:30 AM: Aiida - Hands-on workshop Xing Wang and Julian Geiger (PSI) |
9:45 AM: Introduction to Jarvis data and tools Kamal Choudhary (NIST) |
| 10:30 AM: Break | 10:05 AM: Jarvis - Hands-on workshop Kamal Choudhary (NIST) |
| 10:45 AM: FAIR workflows and data on nanoHUB: Sim2Ls and ResultsDB Ale Strachan (Purdue) |
12:00 PM: Lunch |
| 11:05 AM: nanoHUB hands-on workshop Rushik Desai and Juan Carlos Verduzco (Purdue) |
1:30 PM: Introduction to Autosolve Fang Liu (Emory University) |
| 12:00 PM: Lunch | 1:50 PM: Hands-on activities Fang Liu (Emory University) |
| 1:15 PM: nanoUB hands-on workshop (cont.) Rushik Desai and Juan Carlos Verduzco (Purdue) |
2:50 PM: Closing Remarks |
| 2:15 PM: Cultivating a FAIR Ecosystem with Garden and Foundry ML KJ Schmidt (University of Chicago) |
3:00 PM: Adjourn |
| 2:35 PM: Hands-on activities KJ Schmidt (University of Chicago) |
|
| 5:00 PM: Adjourn |