ArticleScience advances2019
Reliable and practical computational description of molecular crystal polymorphs.
Article in Science advances, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 81 papers.
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Who cites it
81 citing papers in PubMed.
- NMR crystallography of the high-pressure form of a multi-component active pharmaceutical ingredient.Chemical science · 2026Article
- Unraveling the polymorphism and optoelectronic properties of coumarin via high-throughput computational screening.Journal of molecular modeling · 2026Article
- Exploring celecoxib polymorph landscape using AIMNet2 machine learning interatomic potential.Chemical science · 2026Article
- Best practices in `0 K' DFT energy calculations on molecular crystal structures.Acta crystallographica. Section C, Structural chemistry · 2026Article
- Adiabatic Connection Methods Applied to Molecular Crystals.Journal of chemical theory and computation · 2026Article
- Open Molecular Crystals 2025 (OMC25) dataset and models.Scientific data · 2026Article
- Automated Machine Learning Pipeline: Large Language Models-Assisted Automated Data set Generation for Training Machine-Learned Interatomic Potentials.Journal of chemical theory and computation · 2026Article
- ConvergingCrystEngComm · 2026Article
- Predicting the ritonavir crisis by revisiting the polymorph landscape with crystal structure prediction and form 4 structure solution.Communications chemistry · 2025Article
- From polymorphs to cocrystals and salts: successfully predicting axitinib's challenging crystal forms.Chemical science · 2025Article
- Assessing Polymorph Stability and Phase Transitions at Finite Temperature: Integrating Crystal Structure Prediction, Lattice Dynamics, and Molecular Dynamics.Journal of chemical theory and computation · 2025Article
- Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation.Nature communications · 2025Article
- Genarris 3.0: Generating Close-Packed Molecular Crystal Structures with Rigid Press.Journal of chemical theory and computation · 2025Article
- Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See.Journal of the American Chemical Society · 2025Article
- Efficient Molecular Crystal Structure Prediction and Stability Assessment with AIMNet2 Neural Network Potentials.Crystal growth & design · 2025Article
- Lattice Energy Partitions in Crystals of Flexible Molecules and the 40% Limit.Journal of the American Chemical Society · 2025Article
- Understanding discrepancies in noncovalent interaction energies from wavefunction theories for large molecules.Nature communications · 2025Article
- Deciphering the complexities of crystalline state(s) with molecular simulations.Communications chemistry · 2025Review
- Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields.Journal of the American Chemical Society · 2025Article
- Physics-Based Solubility Prediction for Organic Molecules.Chemical reviews · 2025Review
21 more citing papers are in PubMed but not listed here.
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Reliable prediction of the polymorphic energy landscape of a molecular crystal would yield profound insight into drug development in terms of the existence and likelihood of late-appearing polymorphs. However, the computational prediction of molecular crystal polymorphs is highly challenging due to the high dimensionality of conformational and crystallographic space accompanied by the need for relative free energies to within 1 kJ/mol per molecule. In this study, we combine the most successful crystal structure sampling strategy with the most successful first-principles energy ranking strategy of the latest blind test of organic crystal structure prediction methods. Specifically, we present a hierarchical energy ranking approach intended for the refinement of relative stabilities in the final stage of a crystal structure prediction procedure. Such a combined approach provides excellent stability rankings for all studied systems and can be applied to molecular crystals of pharmaceutical importance.
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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.