About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Hume-Rothery Symposium: Data-Driven Materials Discovery and Phase Stability
|
| Presentation Title |
Integrating Automated Computation with Experiment for Accelerated Materials Discovery |
| Author(s) |
Sean Darius Griesemer, Yidi Shen, Hilal Daglar, Jorge Gonzalez, Stuart R. Miller, Kunran R. Yang |
| On-Site Speaker (Planned) |
Sean Darius Griesemer |
| Abstract Scope |
Clean energy generation, long-duration storage, and environmental remediation are fundamentally constrained by materials discovery. At the Materials Discovery Research Institute (MDRI), we address these challenges by uniting experiment and computation. Laboratory information management systems and robotics have enabled highly integrated, reproducible experimental workflows; however, comparable infrastructure for computational materials discovery remains comparatively fragmented, limiting scalability, accessibility, and reuse of simulation data. To close this gap, we are developing the Accessible Computational Environment (ACE), a platform designed to integrate automated computation within a broader experimental-computational ecosystem. ACE enables reproducible, high-throughput computational materials discovery through multi-step workflow orchestration and provenance-aware data management. By lowering the barrier to deploying complex computational workflows while ensuring reproducibility and data integrity, ACE makes advanced simulation capabilities accessible to researchers without extensive computational expertise. Applications in catalyst and porous materials discovery will be highlighted, demonstrating how automated computational workflows can accelerate materials discovery. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Sustainability |