Data-driven matching of experimental crystal structures and gas adsorption isotherms of metal-organic frameworks

02 February 2022, Version 3
This content is a preprint and has not undergone peer review at the time of posting.


Porous metal-organic frameworks are a class of materials with great promise in gas separation and gas storage applications. Due to the large material space, computational screening techniques have long been an important part of the scientific toolbox. However, a broad validation of molecular simulations in these materials is hampered by the lack of a connection between databases of gas adsorption experiments and databases of the atomic crystal structure of corresponding materials. This work aims to connect the gas adsorption isotherms of metal-organic frameworks collected in the NIST/ARPA-E Database of Novel and Emerging Adsorbent Materials to a corresponding crystal structure in the Cambridge Structural Database. With tens of thousands of isotherms and crystal structures reported to date, an automatic approach is needed to establish this link, which we describe in this paper. As a first application and consistency check, we compare the pore volume deduced from low-temperature argon or nitrogen isotherms to the geometrical pore volume computed from the crystal structure. Overall, 545 argon or nitrogen isotherms could be matched to a corresponding crystal structure. We find that the pore volume computed via the two complementary methods shows acceptable agreement only in about 35% of these cases. We provide the subset of isotherms measured on these materials as a seed for a future, more complete reference data set for computational studies.


metal-organic frameworks
NIST/ARPA-E Database
Cambridge Structural Database

Supplementary materials

Supporting Information
List of ambiguous MOF names excluded. List of adsorbate strings stripped. Comparison of geometric pore volumes between analog structures. List of isotherms for the most reported adsorbents. Measured pore volume by year of publication. Comparison of pore volumes computed via different protocols. Illustration of the Weisfeiler-Lehman algorithm.

Supplementary weblinks


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.