ArticleProceedings of the National Academy of Sciences of the United States of America2023
Reducing overprediction of molecular crystal structures via threshold clustering.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed.
- Assessing crystallisation behaviour in molecular crystals through particle rugosities.Communications chemistry · 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
- ML-Driven Pharmaceutical Cocrystal Technology: Advances in Screening, Property Prediction and Applications.AAPS PharmSciTech · 2026Review
- A Conceptual Framework for the Crystallizability of Organic Compounds.Journal of the American Chemical Society · 2025Article
- Predicting the ritonavir crisis by revisiting the polymorph landscape with crystal structure prediction and form 4 structure solution.Communications chemistry · 2025Article
- Deciphering the complexities of crystalline state(s) with molecular simulations.Communications chemistry · 2025Review
- Accelerating Variable Cell Shape Molecular Dynamics with a Position-Dependent Mass Matrix.Journal of chemical theory and computation · 2025Article
- One Size Fits All? Development of the CPOSS209 Data Set of Experimental and Hypothetical Polymorphs for Testing Computational Modeling Methods.Crystal growth & design · 2025Article
- A machine learned potential for investigating single crystal to single crystal transformations in complex organic molecular systems.Chemical science · 2025Article
- Predictive crystallography at scale: mapping, validating, and learning from 1000 crystal energy landscapes.Faraday discussions · 2025Article
- Article
- Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- The seventh blind test of crystal structure prediction: structure generation methods.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- Toward On-Demand Polymorphic Transitions of Organic Crystals via Side Chain and Lattice Dynamics Engineering.Journal of the American Chemical Society · 2024Article
- Porous isoreticular non-metal organic frameworks.Nature · 2024Article
- Machine-Learned Potentials by Active Learning from Organic Crystal Structure Prediction Landscapes.The journal of physical chemistry. A · 2024Article
- Effect of [Crystal growth & design · 2023Article
- Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials.Chemical science · 2023Review
- Reducing overprediction of molecular crystal structures via threshold clustering.Proceedings of the National Academy of Sciences of the United States of America · 2023Article
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2 authors.
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Abstract
Crystal structure prediction is becoming an increasingly valuable tool for assessing polymorphism of crystalline molecular compounds, yet invariably, it overpredicts the number of polymorphs. One of the causes for this overprediction is in neglecting the coalescence of potential energy minima, separated by relatively small energy barriers, into a single basin at finite temperature. Considering this, we demonstrate a method underpinned by the threshold algorithm for clustering potential energy minima into basins, thereby identifying kinetically stable polymorphs and reducing overprediction.
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