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UID:submissions.pasc-conference.org_PASC23_sess139_msa130@linklings.com
SUMMARY:Discovering New Materials with the AiiDAlab Platform: A View into 
 the Daily Routine of Coupling Experiments with HPC
DESCRIPTION:Minisymposium\n\nCarlo Antonio Pignedoli (Empa, NCCR MARVEL)\n
 \nAtomistic simulations are a crucial tool in materials science for explai
 ning experimental observations, predicting materials properties and identi
 fying new materials for synthesis. However, the communication loop between
  computational experts and experimentalists can be lengthy, delaying progr
 ess. The nanotech@surfaces laboratory at Empa has solved this problem with
  the AiiDAlab [1] web platform, developed within the NCCR MARVEL, which pr
 ovides experimentalists with direct access to computational workflows from
  their workstations. Computational researchers develop and validate the wo
 rkflows, which are customized for the lab's specific use cases. By elimina
 ting the need for computational experts to run the calculations, substanti
 al productivity gains are achieved. The AiiDA [2] workflow manager powerin
 g 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.<br />[1] A. Yak
 utovich et al. Comput. Mater. Sci 188, 110165 (2021) https://www.aiidalab.
 net<br />[2] S. P. Huber et al. Scientific Data 7, 300 (2020) https://www.
 aiida.net/<br />[3] A. Kinikar et al. Nat. Synth. 1, 289–296 (2022)\n\nDom
 ain: Chemistry and Materials\n\nSession Chair: Lukasz Miroslaw (Microsoft)
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