computation-ready experimental (CoRE) MOF Database

Updates

• 2025/08 CoRE MOF 2025 v1.0 has been published [link].

  • Addition of new structures reported from 2024/01/01 to 2025/02/01 according to @MOF_papers (X or Bluesky). 

  • Computation-Ready (CR) and Not-Computation-Ready (NCR) structures classified by MOFClassifier, Chen & Manz, MOFChecker, and MOSAEC.

• 2025/06 CoRE MOF 2024 v1.1 has been published [link].

  • The dataset includes structures reported up to 12/31/2023 (manuscript acceptance date)

  • Added 12089-recommended-screening-list.csv file, which lists unique CR MOFs (ASR, FSR, and ION) from SI, CSD-modified, and CSD-unmodified datasets. While originating from the same source file, the ASR and FSR data differ because ASR structures have the coordinated solvent removed from the open metal sites (OMS), whereas FSR structures retain the solvent coordinated with the OMS.

• 2024/11 CoRE MOF 2019 v2.1 has been published [link].

• Classification of Computation-Ready (CR) and Not Computation-Ready (NCR) Structures based on Chen & Manz (RSC Adv., 2020,10, 26944-26951) and MOFChecker)

• ML-predicted DDEC6 partial atomic charges based on PACMAN

• 2019/11 CoRE MOF 2019 v1.0 has been published [link].

Citations

• Guobin Zhao, Pengyu Zhao and Yongchul G. Chung, "MOFClassifier: A Machine Learning Approach for Validating Computation-Ready Metal–Organic Frameworks" Journal of the American Chemical Society, 147, 37, 33343–33349 (2025)

• Guobin Zhao, Logan M. Brabson, Saumil Chheda, Ju Huang, Haewon Kim, Kunhuan Liu, Kenji Mochida, Thang D. Pham, Prerna, Gianmarco G. Terrones, Sunghyun Yoon, Lionel Zoubritzky,  François-Xavier Coudert, Maciej Haranczyk, Heather J. Kulik, Seyed Mohamad Moosavi, David S. Sholl, J. Ilja Siepmann, Randall.Q. Snurr, Yongchul G. Chung,  "CoRE MOF DB: A curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening," Matter, 8, 6, 102140 (2025)

• Yongchul G. Chung, Emmanuel Haldoupis, Benjamin J. Bucior, Maciej Haranczyk, Seulchan Lee, Hongda Zhang, Konstantinos D. Vogiatzis, Marija Milisavljevic, Sanliang Ling, Jeff S. Camp, Ben Slater, J. Ilja Siepmann, David S. Sholl, Randall Q. Snurr, "Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database: CoRE MOF 2019," Journal of Chemical & Engineering Data, 64, 12, 5985 - 5998, (2019)

• Yongchul G. Chung, Jeffrey Camp, Maciej Haranczyk, Benjami J. Sikora, Wojciech Bury, Vaiva Krungleviciute, Taner Yildirim, Omar K. Farha, David S. Sholl, Randall Q. Snurr, "Computation-Ready, Experimental Metal-Organic Frameworks: A Tool to Enable High-Throughput Screening of Nanoporous Crystals," Chemistry of Materials, 26, 21, 6185 - 6192, (2014)

Funding

• National Research Foundation of Korea (NRF) funded by the Korean government (MSIT) (No. RS-2024-00449431 ).

• National Research Foundation of Korea (NRF) funded by the Korean government (MSIT) (No. NRF-2020R1C1C1010373).

• National Research Foundation of Korea (NRF) funded by the Korean government (MSIT) (No. 2016R1D1A1B3934484).

• These databases were developed through a collaboration of research groups participating in the Nanoporous Materials Genome Center that is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award DEFG02-12ER16362 and used resources of the Argonne Leadership Computing Facility (ALCF) at Argonne National Laboratory, which is supported by the Office of Science of the Department of Energy under contract DE-AC02-06CH11357.