ArticleNature communications2021
Digital navigation of energy-structure-function maps for hydrogen-bonded porous molecular crystals.
Article in Nature communications, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
- Hierarchical crystal structure prediction of zeolitic imidazolate frameworks using DFT and machine-learned interatomic potentials.Chemical science · 2026Article
- Machine Learning-Driven Refinement of Reactive Force Fields via Hierarchical "Center-Environment" Features for Energetic Molecular Crystals.Molecules (Basel, Switzerland) · 2026Article
- Polymorphism-Controlled Exciton Dissociation in Hydrogen-Bonded Organic Framework Photocatalysts.Angewandte Chemie (International ed. in English) · 2026Article
- Fast Molecular Crystal Structure Prediction Using Sampling by Analogy to Previously Predicted Landscapes.Journal of chemical theory and computation · 2026Article
- Dynamic guanidinium sulfate salt for selective carbon dioxide adsorption with negative pressure inflexion.Nature communications · 2026Article
- Efficient Molecular Crystal Structure Prediction and Stability Assessment with AIMNet2 Neural Network Potentials.Crystal growth & design · 2025Article
- A universal foundation model for transfer learning in molecular crystals.Chemical science · 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
- Catching the π-Stacks: Prediction of Aggregate Structures of Porphyrin.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
- Quantitative matching of crystal structures to experimental powder diffractograms.Chemical science · 2023Article
- Energy-structure-property relationships in uranium metal-organic frameworks.Chemical science · 2023Review
- Multifunctional Porous Hydrogen-Bonded Organic Frameworks: Current Status and Future Perspectives.ACS central science · 2022Review
- Coarse-grained modelling to predict the packing of porous organic cages.Chemical science · 2022Article
- A data-driven and topological mapping approach for the a priori prediction of stable molecular crystalline hydrates.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
- Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithm.Communications chemistry · 2022Article
- Permanent Porosity in Hydroxamate Titanium-Organic Polyhedra.Journal of the American Chemical Society · 2021Article
- Visualization and Quantification of Geometric Diversity in Metal-Organic Frameworks.Chemistry of materials : a publication of the American Chemical Society · 2021Article
Corrections and comments
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Authors and funding
9 authors.
Funding
Abstract
Energy-structure-function (ESF) maps can aid the targeted discovery of porous molecular crystals by predicting the stable crystalline arrangements along with their functions of interest. Here, we compute ESF maps for a series of rigid molecules that comprise either a triptycene or a spiro-biphenyl core, functionalized with six different hydrogen-bonding moieties. We show that the positioning of the hydrogen-bonding sites, as well as their number, has a profound influence on the shape of the resulting ESF maps, revealing promising structure-function spaces for future experiments. We also demonstrate a simple and general approach to representing and inspecting the high-dimensional data of an ESF map, enabling an efficient navigation of the ESF data to identify 'landmark' structures that are energetically favourable or functionally interesting. This is a step toward the automated analysis of ESF maps, an important goal for closed-loop, autonomous searches for molecular crystals with useful functions.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.