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DTSTAMP:20230831T095746Z
LOCATION:Schwarzhorn
DTSTART;TZID=Europe/Stockholm:20230627T113000
DTEND;TZID=Europe/Stockholm:20230627T120000
UID:submissions.pasc-conference.org_PASC23_sess114_msa204@linklings.com
SUMMARY:Toward Robust Materials Simulations with Common Workflow Interface
 s in AiiDA
DESCRIPTION:Minisymposium\n\nGiovanni Pizzi (Paul Scherrer Institute)\n\nI
 n recent years, "materials by design" has become a very powerful approach,
  requiring to run large numbers of simulations on supercomputers to build 
 databases of computed properties. I will describe the resulting challenges
  and how we address them in our Open Digital Infrastructure, based on AiiD
 A (https://aiida.net, to orchestrate simulation workflows and automaticall
 y track their full provenance) and Materials Cloud (https://materialscloud
 .org, to enable sharing of reproducible research data and run simulations 
 on the cloud). I will show concrete examples of our materials databases an
 d how they enable the discovery of novel materials and their properties. I
  will then discuss the development of common workflow interfaces[1] provid
 ing identical input/output interface across different quantum simulation c
 odes toward accessible, interoperable and robust simulations. These enable
 d our recent collaborative effort to test precision and transferability of
  DFT methods across chemistries (all elements from hydrogen to curium, in 
 10 prototypical crystal structures), resulting in a reference dataset of 9
 60 equations of state cross-checked between two all-electron codes, then u
 sed to verify and improve multiple pseudopotential methods. I will conclud
 e mentioning our plans to extend the common interfaces to more properties 
 (bands, phonons).<br />[1] S. P. Huber et al., npj Comput. Mater. 7, 136 (
 2021).\n\nDomain: Chemistry and Materials\n\nSession Chair: Michael Herbst
  (EPFL)
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