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BEGIN:VEVENT
DTSTAMP:20210916T132449Z
LOCATION:Michel Mayor
DTSTART;TZID=Europe/Stockholm:20210706T120000
DTEND;TZID=Europe/Stockholm:20210706T123000
UID:submissions.pasc-conference.org_PASC21_sess126_msa174@linklings.com
SUMMARY:Combining AiiDA and CP2K to Screen Thousands of Microporous Crysta
 ls
DESCRIPTION:Minisymposium\n\nCombining AiiDA and CP2K to Screen Thousands 
 of Microporous Crystals\n\nOngari\n\nThe rising interest in high-performan
 ce materials for applications ranging from photocatalysis to gas adsorptio
 n has resulted in an exponential increase in the number of microporous cry
 stals synthesized and reported. Thousands of new materials such as Metal-O
 rganic Frameworks (MOFs) and Covalent Organic Frameworks (COFs) are report
 ed every year. The properties of these crystalline materials can be evalua
 ted by investigating their unit cell, which typically contains hundreds to
  thousands of atoms: a challenging size for accurate DFT calculations. To 
 tackle this problem we combine an efficient DFT implementation (such as CP
 2K) with a workflow that selects the best parameters for the calculation, 
 using the Automated Interactive Infrastructure and Database for Computatio
 nal Science (AiiDA). The aiida-cp2k plugin allows to run CP2K from python 
 and enables the design of advanced workflows with full tracking of the pro
 venance of each result. Moreover, it allows for the interaction with other
  programs (e.g., for geometrical or force field calculations), the publica
 tion of curated results on the online platform Materials Cloud, and the de
 sign of an attractive and easy-to-use interface through the AiiDA lab. In 
 this talk we present the current development of the AiiDA-CP2K workflows, 
 using the CURATED-COFs database as a case study.\n\nDomain: CS and Math, C
 hemistry and Materials, Physics, Engineering
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