Juul S. De Vos¹, Sander Borgmans¹, Pascal Van Der Voort², Sven M. J. Rogge^1*, Veronique Van Speybroeck^1*

1 Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, 9052 Zwijnaarde, Belgium

2 Centre for Ordered Materials, Organometallics and Catalysis (COMOC), Ghent University, Krijgslaan 281 (S3), 9000 Ghent, Belgium

* Corresponding authors emails: sven.rogge@ugent.be, veronique.vanspeybroeck@ugent.be

DOI10.24435/materialscloud:nw-3j [version v1]

Publication date: Jan 25, 2023

How to cite this record

Juul S. De Vos, Sander Borgmans, Pascal Van Der Voort, Sven M. J. Rogge, Veronique Van Speybroeck, ReDD-COFFEE: A ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings, Materials Cloud Archive 2023.13 (2023), https://doi.org/10.24435/materialscloud:nw-3j

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.

Materials Cloud sections using this data

Files

File name	Size	Description
BoronateEster_2D.tar.xz MD5md5:febbdaa4fa5097f0448a55115f4bcb0a	33.1 MiB	Structure files of the 2D boronate ester COFs
BoronateEster_3D.tar.xz MD5md5:ae484d0face018a522beed80489dea06	1.9 GiB	Structure files of the 3D boronate ester COFs
Boroxine_2D.tar.xz MD5md5:5b88f2429998c356568ea00018935c0d	1.4 MiB	Structure files of the 2D boroxine COFs
Boroxine_3D.tar.xz MD5md5:f9a9973429dd1ee13dda8778e5aec40d	57.9 MiB	Structure files of the 3D boroxine COFs
Borosilicate_2D.tar.xz MD5md5:50b7cbb9df5f6c726e9b51e25d6c66e8	3.3 MiB	Structure files of the 2D borosilicate COFs
Borosilicate_3D.tar.xz MD5md5:d8f1905eed3a109481ae839702b5ca9e	83.8 MiB	Structure files of the 3D borosilicate COFs
Imine_2D.tar.xz MD5md5:23cdbc69bd957617b275a9eccbadce9f	21.4 MiB	Structure files of the 2D imine COFs
Imine_3D.tar.xz MD5md5:985bd197d70ad921fc6a1cf06f790ddf	1.1 GiB	Structure files of the 3D imine COFs
Acylhydrazone_2D.tar.xz MD5md5:13b8eee704c702496c89f8339c5387a1	7.9 MiB	Structure files of the 2D (acyl)hydrazone COFs
Acylhydrazone_3D.tar.xz MD5md5:0327a0d26456e51e68d555479c00b55f	2.4 GiB	Structure files of the 3D (acyl)hydrazone COFs
Azine_2D.tar.xz MD5md5:1bc7d6d019cf65ab333097dd501c48b0	42.3 MiB	Structure files of the 2D azine COFs
Azine_3D.tar.xz MD5md5:abea270661c5d8df2e61b5a64898029c	3.0 GiB	Structure files of the 3D azine COFs
Imide_2D.tar.xz MD5md5:c6adf4e591974d5b499dec1e5ae45e86	51.9 MiB	Structure files of the 2D imide COFs
Imide_3D.tar.xz MD5md5:adee6703467d383d3a7683eb38549d69	2.2 GiB	Structure files of the 3D imide COFs
Oxazoline_2D.tar.xz MD5md5:0a270e43eef6312cf26e9344d176561b	42.8 MiB	Structure files of the 2D oxazoline COFs
Oxazoline_3D.tar.xz MD5md5:aabfe17e1ad4ae71df3989b9a4afafdf	1.9 GiB	Structure files of the 3D oxazoline COFs
Ketoenamine_2D.tar.xz MD5md5:be811eb4d2c2cba22d633a623fc2c3c8	37.6 MiB	Structure files of the 2D (keto)enamine COFs
Ketoenamine_3D.tar.xz MD5md5:07ba7918be9610ddb31a781abe358b75	2.4 GiB	Structure files of the 3D (keto)enamine COFs
Triazine_2D.tar.xz MD5md5:facebbfc44e369a4b5d7035343453ad3	2.9 MiB	Structure files of the 2D triazine COFs
Triazine_3D.tar.xz MD5md5:83923462178b6412f5f58d86208c40df	87.2 MiB	Structure files of the 3D triazine COFs
Borazine_2D.tar.xz MD5md5:37d8649ce8cbe52ad300d71a8f934e6a	4.2 MiB	Structure files of the 2D borazine COFs
Borazine_3D.tar.xz MD5md5:4a4db340f0d68a382f377fd2d8345916	80.8 MiB	Structure files of the 3D borazine COFs
pars.txt MD5md5:0f2f16bf7591ed613ff8625ae086f8bd	6.1 MiB	The ab initio derived, system-specific force field parameters for all structures
sorted_maxmin.txt MD5md5:c7d5e03103dcd1069a2420b7f36e9587	17.4 MiB	Order of the structures obtained by a maxmin algorithm
extract_subset.sh MD5md5:51b3efa6c39008f97b927bce23ddae0f	344 Bytes	Post-processing script to extract a diverse subset
extract_pars.sh MD5md5:fcc2fad969aa4cac7a5304f7abc727a3	9.7 KiB	Post-processing script to extract force field parameters for one structure
write_to_cif.py MD5md5:694d197514977e9acfcef9065d97e88d	2.4 KiB	Post-processing script to convert chk file to cif format
logo.pdf MD5md5:0c76a839dd1f7537a956af0a2291f94a	5.7 KiB	Logo of the ReDD-COFFEE database
logo.png MD5md5:2293671fc35ce006aee2fbb7339d244d	45.8 KiB	Logo of the ReDD-COFFEE database
README.md MD5md5:dd7492dda0956a3ebe4966d2d6972442	3.7 KiB	Description of the ReDD-COFFEE database

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution Non Commercial Share Alike 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

covalent-organic frameworks COF structures force fields high-throughput optimized structures nanoporous