Issue 5, 2023

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


Due to the subtle balance of intermolecular interactions that govern structure–property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A particularly active and fruitful approach involves classifying the different combinations of interacting chemical moieties, as understanding the relative energetics of different interactions enables the design of molecular crystals and fine-tuning of their stabilities. While this is usually performed based on the empirical observation of the most commonly encountered motifs in known crystal structures, we propose to apply a combination of supervised and unsupervised machine-learning techniques to automate the construction of an extensive library of molecular building blocks. We introduce a structural descriptor tailored to the prediction of the binding (lattice) energy and apply it to a curated dataset of organic crystals, exploiting its atom-centered nature to obtain a data-driven assessment of the contribution of different chemical groups to the lattice energy of the crystal. We then interpret this library using a low-dimensional representation of the structure–energy landscape and discuss selected examples of the insights into crystal engineering that can be extracted from this analysis, providing a complete database to guide the design of molecular materials.

Graphical abstract: A data-driven interpretation of the stability of organic molecular crystals

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Article information

Article type
Edge Article
09 Nov 2022
06 Dec 2022
First published
16 Jan 2023
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2023,14, 1272-1285

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

R. K. Cersonsky, M. Pakhnova, E. A. Engel and M. Ceriotti, Chem. Sci., 2023, 14, 1272 DOI: 10.1039/D2SC06198H

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