Presentation
Discovering New Materials with the AiiDAlab Platform: A View into the Daily Routine of Coupling Experiments with HPC
Presenter
DescriptionAtomistic simulations are a crucial tool in materials science for explaining experimental observations, predicting materials properties and identifying new materials for synthesis. However, the communication loop between computational experts and experimentalists can be lengthy, delaying progress. The nanotech@surfaces laboratory at Empa has solved this problem with the AiiDAlab [1] web platform, developed within the NCCR MARVEL, which provides experimentalists with direct access to computational workflows from their workstations. Computational researchers develop and validate the workflows, which are customized for the lab's specific use cases. By eliminating the need for computational experts to run the calculations, substantial productivity gains are achieved. The AiiDA [2] workflow manager powering the platform supports heterogenous compute hardware, including on-prem, off-site, and cloud-based HPC. This presentation will showcase examples [3] of the platform's use in the laboratory's daily routine.
[1] A. Yakutovich et al. Comput. Mater. Sci 188, 110165 (2021) https://www.aiidalab.net
[2] S. P. Huber et al. Scientific Data 7, 300 (2020) https://www.aiida.net/
[3] A. Kinikar et al. Nat. Synth. 1, 289–296 (2022)
[1] A. Yakutovich et al. Comput. Mater. Sci 188, 110165 (2021) https://www.aiidalab.net
[2] S. P. Huber et al. Scientific Data 7, 300 (2020) https://www.aiida.net/
[3] A. Kinikar et al. Nat. Synth. 1, 289–296 (2022)
TimeWednesday, June 2812:00 - 12:30 CEST
LocationSchwarzhorn
Session Chair
Event Type
Minisymposium
Chemistry and Materials
