Computation-Ready Experimental Metal-Organic Framework (CoRE MOF) 2019 Dataset

High-throughput computational screening of metal-organic frameworks rely on the availability of atomic coordinate files which can be used as input to simulation software packages. CoRE MOF Datasets are derived from Cambridge Structural Database (CSD) and also from the World Wide Web.

Nomenclatures:

LCD (Largest Cavity Diameter), PLD (pore limiting diameter), LFPD (Largest Sphere along the Free Path), ASA (Accessible Surface Area), NASA (Non-accessible surface area), AV_VF (Void Fraction, 0 - 1), NAV (Non Accessible Volume)

Dataset Directory Organization

CoREMOF2019_public_v2.zip: dataset with CR and NCR classifications

1.  ASR: all solvent removed

•     CR dataset: computaion-ready (N = 6,603)
•     NCR dataset: not computaion-ready (N = 5,417)
  • Both: NCR determined by Chen_Manz and mofchecker (N = 2,597)
  • Chen_Manz: NCR determined by Chen_Manz (N = 958)
  • mofchecker: NCR determined by mofchecker (N = 1,859)
  • PACMAN_fail: NCR determined by Chen_Manz and mofchecker, and fail to predict PACMAN charges (N = 3)

2.  FSR: free solvent removed

•     CR: computaion-ready (N = 3,764)
•     NCR: not computaion-ready (N = 3,297)
  • Both: NCR determined by Chen_Manz and mofchecker (N = 1,646)
  • Chen_Manz: NCR determined by Chen_Manz (N = 463)
  • mofchecker: NCR determined by mofchecker (N = 1,185)
  • PACMAN_fail: NCR determined by Chen_Manz and mofchecker, and fail to predict PACMAN charges (N = 3)

2. NCR_detail.xlsx: details of all structures by mofchecker and Chen_Manz for each NCR cases

November, 13 2024

• Classification of Computation-Ready (CR) and Not Computation-Ready (NCR) Structures based on Chen & Manz (RSC Adv., 2020,10, 26944-26951) and MOFChecker program by Kevin M. Jablonka)
• ML-predicted DDEC6 partial atomic charges based on PACMAN

March, 2 2023

• Added topology data from ToposPro for part of the ASR dataset (10,024)

February, 21 2020

• Unmodified filenames are available in ASR-full_unmodified.csv and FSR-full_unmodified.csv

November, 4 2019

• Added a spreadsheet for the full internal version of ASR datasets (N = 14,142).
• Moved additional disordered structures to disorder folder (thanks to Matthew Witman and Martin Hutereau)

August, 17 2019

• FIJDOS_freeONLY has been corrected.

Acknowledgements

• This reserach is supported by the National Research Foundation of Korea (No. 2016R1D1A1B3934484, NRF-2020R1C1C1010373, RS-2024-00449431)
• This research is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award DE-FG02-17ER16362 (Predictive Hierarchical Modeling of Chemical Separations and Transformations in Functional Nanoporous Materials: Synergy of Electronic Structure Theory, Molecular Simulations, Machine Learning, and Experiment)