Computation-Ready Experimental Metal-Organic Framework (CoRE MOF) 2024 Dataset

Updates

March 20th, 2025: 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.

Web interface for the CoRE MOF SI dataset

https://mof-db.pusan.ac.kr

Full CoRE MOF DB (40,837) = CoRE MOF SI (8,300) + CoRE MOF CSD-modified (20,276) + CoRE MOF CSD-unmodified (12,261)

The dataset is the public version of the CoRE MOF database updated in 2024 ("CoRE MOF SI"), which includes 2,664 computation-ready (CR) and 5,636 not computation-ready (NCR) MOF CIF files (total = 8,300 structures) and precomputed material properties. The dataset includes structures reported up to 12/31/2023 (manuscript acceptance date).

The dataset, based on the structures obtained from the Cambridge Structural Database (CSD) updated in 2024 ("CoRE MOF CSD"), is split into two datasets (unmodified CIFs and modified CIFs).

1. To obtain modified CIFs from CoRE MOF CSD (9,835 CR and 10,441 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 (4,703 CR and 7,558 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, 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. CoREMOF2024DB_SI_20250204.zip: dataset with computation-ready (CR) and not-computation-ready (NCR) classifications come from supporting information

• CR dataset: 2,664
  •     ASR (all solvent removed): 1,372
  •     FSR (free solvent removed): 1,192
  •     Ion (with ions): 100
• NCR dataset: 5,636
  • Both Chen_Manz and mofchecker: 3,692
  • Chen_Manz: 562
  • mofchecker: 1,073
  • occupancy of a single atom is less than 1: 309

2. ASR_data_SI.csv, FSR_data_SI.csv and ION_data_SI.csv: the information of CoRE MOF 2024 ASR, FSR and Ion datasets.

3. NCR_ASR_SI.xlsx, NCR_FSR_SI.xlsx and NCR_ION_SI.xlsx: details of all structures by Chen_Manz and mofchecker for each NCR cases.

4. unmodified_check_for_NCR_SI.xlsx: whether the NCR structures are unmodified according to comparing with the original structure

5. mofid-v2.zip: XYZ files of linkers and metal nodes, errors (which is an "unknown" MOFid)

6. water.zip: GEMC water isotherm data of CR dataset

7. TSA.zip: Single isotherms of 35 MOFs used in TSA; TSA results and adsorption data at different feed conditions

8. ASR_FSR_check.csv: duplicated MOFs from ASR & FSR datasets. We recommend that the researcher remove the structures from this list (one of the columns) for high-throughput screening

9. 12089-recommended-screening-list.csv: lists unique CR MOFs from ASR, FSR, and ION datasets.