Geometric landscapes for material discovery within energy–structure–function maps-Reference-Cited by-同舟云学术

Geometric landscapes for material discovery within energy–structure–function maps

Published:2020 Issue:21 Volume:11 Page:5423-5433
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Moosavi Seyed Mohamad¹²³⁴⁵^ORCID,Xu Henglu¹²³⁴⁵,Chen Linjiang⁶⁷⁸⁹¹⁰,Cooper Andrew I.⁶⁷⁸⁹¹⁰^ORCID,Smit Berend¹²³⁴⁵^ORCID

Affiliation:

1. Laboratory of Molecular Simulation (LSMO)

2. Institut des Sciences et Ingénierie Chimiques

3. École Polytechnique Fédérale de Lausanne (EPFL)

4. CH-1951 Sion

5. Switzerland

6. Leverhulme Research Centre for Functional Materials Design

7. Materials Innovation Factory

8. Department of Chemistry

9. University of Liverpool

10. Liverpool

Abstract

We introduce a representation for the geometric features of the pores of porous molecular crystals. This representation provides a good basis for supervised (predict adsorption properties) and unsupervised (polymorph classification) tasks.

Funder

Leverhulme Trust

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/SC/D0SC00049C

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