Dynamic Workflow Managers for Better Materials Acceleration Platforms

DTU Energy2 September 2021 Dynamic Workflow Managers for Better Materials Acceleration Platforms Ivano E. Castelli Department of Energy Conversion and Storage Technical University of Denmark DTU Energy2 September 2021 From Individual Labs to Materials Acceleration Platforms Stier et al., Adv. Mater. 2024, 2407791 (2024) DTU Energy2 September 2021 Vogler, Busk, Hajiyani, Jørgensen, Safaei, Castelli, Ramírez, Carlsson, Pizzi, Clark, Hanke, Bhowmik, and Stein, Matter 6, 2647 (2023) Vogler, Steensen, Ramírez, Merker, …, Castelli, Clark, Vegge, Bhowmik, Stein, Adv. En. Mater. 14, 2403263 (2024) FINALES –Fast Integration Agnostic Learning Server DTU Energy2 September 2021 Materials Acceleration Platforms –Challenges Steensen, Butler, Pedersen, Fisker-Bødker, Vegge, Chang, and Castelli, Adv. Intel. Discoveries 2025, 202500067 (2025) Zali, Prinz, and Ruehle, ACS Nano 19, 9029 (2025) DTU Energy2 September 2021 Expectations VS Reality Expectation Reality Robot disconnected Pipette misaligned Walltimed MPI error Simulations Experiments DTU Energy2 September 2021 Materials Acceleration Platforms –Challenges Steensen, Butler, Pedersen, Fisker-Bødker, Vegge, Chang, and Castelli, Adv. Intel. Discoveries 2025, 202500067 (2025) DTU Energy2 September 2021 Dynamic Workflow Manager –PerQueue Sjølin, Hansen, Morin-Martinez, Petersen, Rieger, Vegge, Garcia-Lastra, and Castelli, Digital Discoveries 3, 1832 (2024) Steensen, Butler, Pedersen, Fisker-Bødker, Vegge, Chang, and Castelli, Adv. Intel. Discoveries 2025, 202500067 (2025) Pure DFT workflow for ionic mobility DFT + AI workflow for generation of classical potentials DFT + (k)MC workflow for ionic mobility Self-driving experiments DTU Energy2 September 2021 •Interoperability among workflows (ASE-like for workflows?) •Common language, I/O •Interoperability among methods (computational and robots) •Common data/metadata infrastructure •Keep it simple and adaptable to several needs •Share it! Needs and Challenges DTU Energy2 September 2021 Links •Repository at https://gitlab.com/asm-dtu/perqueue •Documentation at https://asm-dtu.gitlab.io/perqueue/ •Paper at https://doi.org/10.1039/D4DD00134F and https://doi.org/10.1002/aidi.202500067 •Benjamin H. Sjølin, Armando A. Morin-Martinez, William Sandholt, Martin H. Petersen •Simon K. Steensen, Peter Beck, Jesper R. Pedersen •T. Vegge, Juan Maria Garcia-Lastra Contact: [email protected]; www.ivca.eu Acknowledgements This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 957189, 957213, 101103873.