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Software & Data / Database

Computation-Ready Experimental (CoRE) MOF Database.

CoRE is pronounced "core."

CoRE MOF 2025 v1.0 contains 43,439 experimentally reported MOF structures, including both computation-ready (CR) and not-computation-ready (NCR) entries. It provides curated structural data and machine-learned properties for material–process screening; the full collection is not a simulation-ready subset. Start with the release-specific recommended screening list and check structural validity, charge assignment, and suitability for your simulation. Read the release notes and access instructions.

Get started

Input
Select a dataset release and the appropriate CR/NCR or recommended screening subset.
Output
Experimental MOF structures, classifications, and available predicted properties.
Environment
Downloadable data for use with your own structure-validation and simulation tools.
First step
Read the release notes, access conditions, and recommended screening list before simulation.
Updates

2025

June

CoRE MOF 2025 v1.0 published [Zenodo]

  • 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.

June

CoRE MOF 2024 v1.1 published [Zenodo]

  • Includes structures reported up to 12/31/2023 (manuscript acceptance date).
  • Added 12089-recommended-screening-list.csv, listing unique CR MOFs (ASR, FSR, and ION) from SI, CSD-modified, and CSD-unmodified datasets. ASR structures have coordinated solvent removed from open metal sites (OMS); FSR structures retain it.

2024

November

CoRE MOF 2019 v2.1 published [Zenodo]

  • CR / NCR classification based on Chen & Manz (RSC Adv., 2020, 10, 26944–26951) and MOFChecker.
  • ML-predicted DDEC6 partial atomic charges based on PACMAN.

2019

November

CoRE MOF 2019 v1.0 published [Zenodo]

How to cite

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Funding & acknowledgements

National Research Foundation of Korea (NRF)

Funded by the Korean government (MSIT)
  • No. RS-2024-00449431
  • No. 2020R1C1C1010373
  • No. 2016R1D1A1B3934484

U.S. Department of Energy — Office of Basic Energy Sciences

Nanoporous Materials Genome Center

Developed through a collaboration of research groups in the Nanoporous Materials Genome Center (Award DE-FG02-12ER16362), using resources of the Argonne Leadership Computing Facility (Contract DE-AC02-06CH11357).

Korea Institute of Science and Technology Information (KISTI)

National Supercomputing Center

Supercomputing resources were provided by the National Supercomputing Center at KISTI.