Updates June 13th, 2025: Update CoRE MOF DB by adding new structures reported from 2024/01/01 to 2025/02/01 according to @MOF_papers (X or Bluesky). We combined a new NCR classifier (MOSAEC) and other two checker ("Chen-Manz" and MOFChecker) to check all structures and trained a PU-CGCNN model (MOFClassifier) for Validating Computation-Ready Metal-Organic Frameworks Web interface for the CoRE MOF SI dataset https://mof-db.pusan.ac.kr Full CoRE MOF DB (43,439) = CoRE MOF SI (9,256) + CoRE MOF CSD-modified (21,009) + CoRE MOF CSD-unmodified (13,174) The dataset is the public version of the CoRE MOF database updated in 2025 ("CoRE MOF SI"), which includes 2,737 computation-ready (CR) and 6,519 not computation-ready (NCR) MOF CIF files (total = 9,256 structures) and precomputed material properties. The dataset includes structures reported up to 02/01/2025. The dataset, based on the structures obtained from the Cambridge Structural Database (CSD) updated in 2025 ("CoRE MOF CSD"), is split into two datasets (unmodified CIFs and modified CIFs). We plan to submit it to CCDC and update it on their website and GitHub. CoRE MOF 2025 CSD (not updated): 1. To obtain modified CIFs from CoRE MOF CSD (8,985 CR and 12,024 NCR), please go: https://www.ccdc.cam.ac.uk/support-and-resources/downloads/ You will need a valid email to log in to the CCDC website to download the dataset for free. 2. To obtain unmodified CIFs from CoRE MOF CSD (4,314 CR and 8,860 NCR), please go: https://www.ccdc.cam.ac.uk/support-and-resources/downloads/ You will need a CCDC license to obtain the unmodified CIFs. Precomputed properties: pore limiting diameter (PLD), largest cavity diameter (LCD), pore volume (PV), framework dimensions, accessible surface area, crystal density, topology, open metal site, MOFidv1, MOFidv2, RACs, DDEC06 partial atomic charges from PACMAN model, heat capacity, decomposition temperature, probability of solvent removal stability, probability of water stability, hydrophobic classification based on GEMC Dataset Directory Organization 1. CoREMOFDBSI_0613.zip: dataset with computation-ready (CR) and not-computation-ready (NCR) classifications come from supporting information 2. CR_meta_data_SI.json: the information of the CoRE MOF SI CR dataset. 3. NCR_meta_data_SI.json: the information of the CoRE MOF SI NCR dataset. 4. 8806-recommended-screening-list.txt: We recommend that the researcher use this list for high-throughput screening (we removed the duplicated MOFs from the ASR and FSR datasets). 5. error_flag_by_Chen-Manz_MOFChecker_MOSAEC.txt: the list of structures that can not pass Chen-Manz, MOFChecker and MOSAEC of CR dataset.