A data-driven interpretation of the stability of organic molecular crystals-Reference-Cited by-同舟云学术

A data-driven interpretation of the stability of organic molecular crystals

Published:2023 Issue:5 Volume:14 Page:1272-1285
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Cersonsky Rose K.¹^ORCID,Pakhnova Maria¹^ORCID,Engel Edgar A.²^ORCID,Ceriotti Michele¹^ORCID

Affiliation:

1. Laboratory of Computational Science and Modeling (COSMO), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

2. TCM Group, Trinity College, Cambridge University, Cambridge, UK

Abstract

Due to the subtle balance of molecular interactions, predicting the stability of molecular crystals is a non-trivial scientific problem. Physically-motivated machine learning models can not only “rediscover” the maxims of crystal engineering, but also guide crystal design.

Funder

National Center of Competence in Research Materials’ Revolution: Computational Design and Discovery of Novel Materials

Trinity College, University of Cambridge

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/SC/D2SC06198H

Reference90 articles.

1. Pharmaceutical Cocrystals: Molecules, Crystals, Formulations, Medicines

2. Along the road to crystal structure prediction (CSP) of pharmaceutical-like molecules