ArticleChemical science2026
From crystal structure prediction to polymorphic behaviour: Monte Carlo threshold mapping of crystal energy landscapes.
Article in Chemical science, 2026. 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.
- NMR crystallography of the high-pressure form of a multi-component active pharmaceutical ingredient.Chemical science · 2026Article
- Crystal Structure Prediction for Aprotic Ionic Liquids - Searching for the Unknown.Crystal growth & design · 2026Article
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Authors and funding
2 authors.
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Abstract
Crystal structure prediction has developed into a valuable tool for anticipating the likely crystalline arrangement that a molecule will adopt, with applications in materials discovery and polymorph screening. Although powerful, crystal structure prediction is usually limited to locating the local minima of the crystal energy surface. We demonstrate how, by mapping the energy barriers between structures, applying the Monte Carlo threshold algorithm provides a richer description of the crystal energy landscape which allows us to rationalize the differences in experimental conditions under which different crystal polymorphs are observed. As a demonstration, we apply the method to three polymorphic polycyclic aromatic hydrocarbons, phenanthrene, pyrene, and perylene.
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Registered trials
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