Issue 5, 2018

Correlative analysis of metal organic framework structures through manifold learning of Hirshfeld surfaces

Abstract

We demonstrate the use of non-linear manifold learning methods to map the connectivity and extent of similarity between diverse metal–organic framework (MOF) structures in terms of their surface areas by taking into account both crystallographic and electronic structure information. The fusing of geometric and chemical bonding information is accomplished by using 3-dimensional Hirshfeld surfaces of MOF structures, which encode both chemical bonding and molecular geometry information. A comparative analysis of the geometry of Hirshfeld surfaces is mapped into a low-dimensional manifold through a graph network where each node corresponds to a different compound. By examining the nearest neighbor connections, we discover structural and chemical correlations among MOF structures that would not have been discernible otherwise. Examples of the types of information that can be uncovered using this approach are given.

Graphical abstract: Correlative analysis of metal organic framework structures through manifold learning of Hirshfeld surfaces

Supplementary files

Article information

Article type
Paper
Submitted
19 мар 2018
Accepted
15 авг 2018
First published
16 авг 2018

Mol. Syst. Des. Eng., 2018,3, 826-838

Author version available

Correlative analysis of metal organic framework structures through manifold learning of Hirshfeld surfaces

X. Shen, T. Zhang, S. Broderick and K. Rajan, Mol. Syst. Des. Eng., 2018, 3, 826 DOI: 10.1039/C8ME00014J

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements