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DTSTAMP:20250822T115804Z
LOCATION:Room 5.2A17
DTSTART;TZID=Europe/Stockholm:20250616T112000
DTEND;TZID=Europe/Stockholm:20250616T115000
UID:submissions.pasc-conference.org_PASC25_sess124_msa202@linklings.com
SUMMARY:CURATED COFs: A Computation-Ready Database for Gas Separation and 
 Beyond
DESCRIPTION:Miriam Jasmin Pougin and Berend Smit (EPFL)\n\nThis is the age
  of separation. Conventional separation methods are energy-intensive and e
 nvironmentally unsustainable, making adsorption-based techniques a promisi
 ng alternative. Covalent organic frameworks (COFs) have emerged as highly 
 tunable materials with modular structures, high surface areas, and tailore
 d functionalities, making them ideal for gas separation. However, identify
 ing optimal COFs remains challenging due to the vast number of possible st
 ructures. Computational screening provides an efficient solution but relie
 s on standardized datasets of computation-ready experimental structures. W
 hile databases like CoRE-MOF offer valuable resources for MOFs, COFs remai
 n underrepresented and lack standardized curation protocols. To address th
 is, we developed the CURATED COFs database, which integrates refinement pr
 otocols and automated DFT-based structure optimization via the AiiDA workf
 low engine. Hosted on the Materials Cloud platform, CURATED COFs ensures o
 pen access, reproducibility, and transparency. This talk presents the CURA
 TED COFs database, explores its curation workflows, and highlights its app
 lications, demonstrating how systematic data curation can accelerate COF-b
 ased materials discovery.\n\nDomain: Chemistry and Materials, Physics, Com
 putational Methods and Applied Mathematics\n\nSession Chair: Nicola Colonn
 a (Paul Scherrer Institute)\n\n
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