ArticleCrystal growth & design2025
An Adapted Similarity Kernel and Generalized Convex Hull for Molecular Crystal Structure Prediction.
Article in Crystal growth & design, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Accelerating Prediction of Complex Molecular Crystals by Sensible Selection of Asymmetric Units.Journal of chemical theory and computation · 2026Article
- From crystal structure prediction to polymorphic behaviour: Monte Carlo threshold mapping of crystal energy landscapes.Chemical science · 2026Article
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Authors and funding
3 authors.
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Abstract
We adapted an existing approach to identifying stabilizable crystal structures from prediction setsthe Generalized Convex Hull (GCH)to improve its application to molecular crystal structures. This was achieved by modifying the Smooth Overlap of Atomic Positions (SOAP) kernel to define the similarity of molecular crystal structures in a more physically motivated way. The use of the adapted similarity kernel was assessed for several organic molecular crystal landscapes, demonstrating improved interpretability of the resulting machine-learned descriptors. We also demonstrate that the adapted kernel results in improved performance in predicting lattice energies using Gaussian process regression. Our overall findings highlight a sensitivity of similarity kernel-based landscape analysis methods to kernel construction, which should be considered when applying these methods.
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