ArticleCommunications chemistry2022
Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithm.
Article in Communications chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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17 citing papers in PubMed.
- Hierarchical crystal structure prediction of zeolitic imidazolate frameworks using DFT and machine-learned interatomic potentials.Chemical science · 2026Article
- 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
- Crystal Structure Prediction for Aprotic Ionic Liquids - Searching for the Unknown.Crystal growth & design · 2026Article
- A Review of Global Optimization Methods for Molecular Structures: Algorithms, Applications and Perspectives.Journal of computational chemistry · 2025Review
- Deciphering the complexities of crystalline state(s) with molecular simulations.Communications chemistry · 2025Review
- Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part III: partitioning into torsional groups.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2025Article
- Predictive crystallography at scale: mapping, validating, and learning from 1000 crystal energy landscapes.Faraday discussions · 2025Article
- Article
- Porous isoreticular non-metal organic frameworks.Nature · 2024Article
- Polymorph Identification for Flexible Molecules: Linear Regression Analysis of Experimental and Calculated Solution- and Solid-State NMR Data.The journal of physical chemistry. A · 2024Article
- Machine-Learned Potentials by Active Learning from Organic Crystal Structure Prediction Landscapes.The journal of physical chemistry. A · 2024Article
- Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials.Chemical science · 2023Review
- Experimental Confirmation of a Predicted Porous Hydrogen-Bonded Organic Framework.Angewandte Chemie (International ed. in English) · 2023Article
- Reducing overprediction of molecular crystal structures via threshold clustering.Proceedings of the National Academy of Sciences of the United States of America · 2023Article
- Article
- Analogy Powered by Prediction and Structural Invariants: Computationally Led Discovery of a Mesoporous Hydrogen-Bonded Organic Cage Crystal.Journal of the American Chemical Society · 2022Article
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2 authors.
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Abstract
Polymorphism in molecular crystals has important consequences for the control of materials properties and our understanding of crystallization. Computational methods, including crystal structure prediction, have provided important insight into polymorphism, but have usually been limited to assessing the relative energies of structures. We describe the implementation of the Monte Carlo threshold algorithm as a method to provide an estimate of the energy barriers separating crystal structures. By sampling the local energy minima accessible from multiple starting structures, the simulations yield a global picture of the crystal energy landscapes and provide valuable information on the depth of the energy minima associated with crystal structures. We present results from applying the threshold algorithm to four polymorphic organic molecular crystals, examine the influence of applying space group symmetry constraints during the simulations, and discuss the relationship between the structure of the energy landscape and the intermolecular interactions present in the crystals.
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