| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
Alloy Development for Energy Technologies: ICME Gap Analysis
|
| Presentation Title |
Towards FAIR Simulation Workflows: nanoHUB’s Sim2Ls and ResultsDB |
| Author(s) |
Juan Carlos Verduzco, Daniel Mejia, Steven Clark, David Farache, Alejandro Strachan |
| On-Site Speaker (Planned) |
Juan Carlos Verduzco |
| Abstract Scope |
Development of shared materials data infrastructure is key to achieve efficient materials discovery and exploration. While there have been significant advances towards FAIR data, computational science and engineering workflows are often poorly documented and often unavailable. Additionally, barriers of computational expertise, access to specialized software, and usability further hinder reproducibility and stifle progress. In this work, we explore nanoHUB’s Sim2Ls (simtools), a novel library that allows researchers to create and share end-to-end computational workflows with well-defined and verified inputs and outputs. We also introduce a queryable results database that allows for efficient caching, storage, exploration, and visualization of simulation results. Finally, we demonstrated the use of these resources in an active learning workflow paired with molecular dynamics for the exploration of high-temperature multi-principal component alloys. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, ICME, |