ReDD-COFFEE: A ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings

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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>De Vos, Juul S.</dc:creator>
  <dc:creator>Borgmans, Sander</dc:creator>
  <dc:creator>Van Der Voort, Pascal</dc:creator>
  <dc:creator>Rogge, Sven M. J.</dc:creator>
  <dc:creator>Van Speybroeck, Veronique</dc:creator>
  <dc:date>2023-01-25</dc:date>
  <dc:description>Covalent organic frameworks (COFs) are a versatile class of nanoporous materials that can be used for a broad range of applications. They possess strong covalent bonds and low densities. Owing to their building block nature, the number of hypothetical COFs envisioned by reticular synthesis is enormous. Since experimental screening is not possible, computational high-throughput screenings offer a valuable alternative to characterize the material space and speed-up materials discovery. These screening studies typically require a diverse materials database and accurate interatomic potentials to accurately predict the macroscopic behavior of each hypothetical COF. Here, we present ReDD-COFFEE, the Ready-to-use and Diverse Database of Covalent Organic Frameworks with Force field based Energy Evaluation. Our database contains 268 687 COFs and accompanying ab initio derived, system-specific force fields for each of them. We hope this database may inspire other researchers to further explore the potential of these intriguing functional materials.</dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2023.13</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:nw-3j</dc:identifier>
  <dc:identifier>mcid:2023.13</dc:identifier>
  <dc:identifier>oai:materialscloud.org:1626</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution Non Commercial Share Alike 4.0 International https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode</dc:rights>
  <dc:subject>covalent-organic frameworks</dc:subject>
  <dc:subject>COF structures</dc:subject>
  <dc:subject>force fields</dc:subject>
  <dc:subject>high-throughput</dc:subject>
  <dc:subject>optimized structures</dc:subject>
  <dc:subject>nanoporous</dc:subject>
  <dc:title>ReDD-COFFEE: A ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>