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RESEARCH PAPER · Faraday Discussions · 2018

Is zeroth order crystal structure prediction (CSP_0) coming to maturity? What should we aim for in an ideal crystal structure prediction code?

Sarah L. Price

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Is zeroth order crystal structure prediction (CSP_0) coming to maturity? What should we aim for in an ideal crystal structure prediction code?OriginalControl and prediction of the organic solid state: a challenge to theory and experiment61The solid state forms of the sex hormone 17-β-estradiol17Crystal-energy landscapes of active pharmaceutical ingredients using composite approaches24Experimental and computational approaches to rationalise multicomponent supramolecular assemblies: dapsone monosolvates22Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights103Reliable and practical computational description of molecular crystal polymorphs210Engineering of struvite crystals by regulating supersaturation – Correlation with phosphorus recovery, crystal morphology and process efficiency117Substituent Effects in the Crystal Packing of Derivatives of 4′-Phenyl-2,2′:6′,2″-Terpyridine3Olanzapine Form IV: Discovery of a New Polymorphic Form Enabled by Computed Crystal Energy Landscapes44Effect of Substituent Size and Isomerization on the Polymorphism of 2-(Naphthalenylamino)-benzoic Acids8Inconvenient Truths about Solid Form Landscapes Revealed in the Polymorphs and Hydrates of Gandotinib51Crystal Structure Prediction via Basin-Hopping Global Optimization Employing Tiny Periodic Simulation Cells, with Application to Water–Ice21Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling24The (Current) Acridine Solid Form Landscape: Eight Polymorphs and a Hydrate22Off-the-shelf DFT-DISPersion methods: Are they now “on-trend” for organic molecular crystals?14Exploring the Multi-minima Behavior of Small Molecule Crystal Polymorphs at Finite Temperature34A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs160Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory43Polymorphism of Merocyanine Dyes Homologues with 1,3-Diethyl-2-thiobarbituric Acid Acceptor and p-Dimethylaminobenzene Donor and Different Polymethine Chains Connecting Them6Intermolecular Interactions in Molecular Organic Crystals upon Relaxation of Lattice Parameters25Identifying intermolecular atom⋯atom interactions that are not just bonding but also competitive25Kryptoracemates2Identifying aspirin polymorphs from combined DFT‐based crystal structure prediction and solid‐state NMR16Reversible, Two-Step Single-Crystal to Single-Crystal Phase Transitions between Desloratadine Forms I, II, and III35Calculation of Diamagnetic Susceptibility Tensors of Organic Crystals: From Coronene to Pharmaceutical Polymorphs14Voronoi‐Based Similarity Distances between Arbitrary Crystal Lattices22NMR crystallography of molecular organics182Snap Frozen! Capturing Two Metastable Polymorphs in a Tetramorphic One-Dimensional Coordination Polymer Constructed from Cadmium, Dithiophosphate, and 4-Pyridinealdazine10Crystal structures of two furazidin polymorphs revealed by a joint effort of crystal structure prediction and NMR crystallography22Prediction of the Relative Free Energies of Drug Polymorphs above Zero Kelvin53On the Rationalization of Formation of Solvates: Experimental and Computational Study of Solid Forms of Several Nitrobenzoic Acid Derivatives20Computational modelling as a tool in structural science2Minimizing Polymorphic Risk through Cooperative Computational and Experimental Exploration66Systematic Finite-Temperature Reduction of Crystal Energy Landscapes53Structure prediction of crystals, surfaces and nanoparticles54Macroscopic surface charges from microscopic simulations16Macroscopic surface charges from microscopic simulations.18Machine Learned Model for Solid Form Volume Estimation Based on Packing-Accessible Surface and Molecular Topological Fragments17Diabat method for polymorph free energies: Extension to molecular crystals4Improved quantitative crystal-structure comparison using powder diffractograms via anisotropic volume correction12Reducing crystal structure overprediction of ibuprofen with large scale molecular dynamics simulations26Rubrene untwisted: common density functional theory calculations overestimate its deviant tendencies24Single-crystal-to-single-crystal phase transitions of commensurately modulated sodium saccharinate 1.875-hydrate3Insights into the Polymorphic Structures and Enantiotropic Layer-Slip Transition in Paracetamol Form III from Enhanced Molecular Dynamics38Hexamorphism of Dantrolene: Insight into the Crystal Structures, Stability, and Phase Transformations20Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series23A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction13Crystal Structure Prediction Methods for Organic Molecules: State of the Art87Modeling the α - and β -resorcinol phase boundary via combination of density functional theory and density functional tight-binding15Toward Physics-Based Solubility Computation for Pharmaceuticals to Rival Informatics30Survey of Crystallographic Data and Thermodynamic Stabilities of Pharmaceutical Solvates: A Step toward Predicting the Formation of Drug Solvent Adducts10Crystal Structure Prediction as a Tool for Identifying Components of Disordered Structures from Powder Diffraction: A Case Study of Benzamide II11On the Application of Strong Magnetic Fields during Organic Crystal Growth12Expanding the Solid Form Landscape of Bipyridines12Along the road to crystal structure prediction (CSP) of pharmaceutical-like molecules33Progress in understanding crystallisation: a personal perspective7Quantitative reversible one pot interconversion of three crystalline polymorphs by ball mill grinding21Rationalising the difference in crystallisability of two sulflowers using efficient in silico methods5Crystal Structure Predictions for 4-Amino-2,3,6-trinitrophenol Using a Tailor-Made First-Principles-Based Force Field11The interplay of intra- and intermolecular errors in modeling conformational polymorphs31A density-functional benchmark of vibrational free-energy corrections for molecular crystal polymorphism14Non‐Deterministic Global Structure Optimization: An Introductory Tutorial0Complete resonance assignment of a pharmaceutical drug at natural isotopic abundance from DNP-Enhanced solid-state NMR6From Powders to Single Crystals: A Crystallographer’s Toolbox for Small-Molecule Structure Determination22A molecular-locked organic crystal imitating the connection mode of base pairs0Reliable crystal structure predictions from first principles65Applications of Artificial Intelligence and Machine Learning Algorithms to Crystallization160The Relevance of Crystal Forms in the Pharmaceutical Field: Sword of Damocles or Innovation Tools?80Organic crystal structure prediction and its application to materials design69Crystal engineering: from promise to delivery55Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials105Crystallographic and Computational Analysis of the Solid-Form Landscape of Three Structurally Related Imidazolidine-2,4-dione Active Pharmaceutical Ingredients: Nitrofurantoin, Furazidin, and Dantrolene6Crystal structure prediction: achievements and opportunities6Reducing overprediction of molecular crystal structures via threshold clustering31Crystal Structure Prediction of Energetic Materials21Entropic Trust Region for Densest Crystallographic Symmetry Group Packings2Matching ROY crystal structures to high-throughput PXRD1Organic crystal structure prediction via coupled generative adversarial networks and graph convolutional networks22Polymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensembles3Perturbation of the Classic Binary Adduct C6H6:C6F6 by Chlorine Substitution6Unprecedented Packing Polymorphism of Oxindole: An Exploration Inspired by Crystal Structure Prediction10Unprecedented Packing Polymorphism of Oxindole: An Exploration Inspired by Crystal Structure Prediction2Pharmaceutical Digital Design: From Chemical Structure through Crystal Polymorph to Conceptual Crystallization Process36Powder-diffraction-based structural comparison for crystal structure prediction without prior indexing5The seventh blind test of crystal structure prediction: structure generation methods85Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test7Predicting Crystalline Material Properties with AI: Bridging Molecular to Particle Scales6Assessment of a foundational machine-learned potential for energy ranking of molecular crystal polymorphs6Toward Computational Design of Molecular Crystals0Predicting the solvent effect on crystal morphology via quantum mechanical methods4Crystal Structure Prediction0One Size Fits All? Development of the CPOSS209 Data Set of Experimental and Hypothetical Polymorphs for Testing Computational Modeling Methods6Comprehensive Investigation of Polymorphic Stability and Phase Transformation Kinetics in Tegoprazan2Prediction of small molecule crystal structures0Genarris 3.0: Generating Close-Packed Molecular Crystal Structures with Rigid Press7Assessing Polymorph Stability and Phase Transitions at Finite Temperature: Integrating Crystal Structure Prediction, Lattice Dynamics, and Molecular Dynamics5Prediction of the crystal structure of avadomide using machine learning potentials and crystal engineering0Predicting the ritonavir crisis by revisiting the polymorph landscape with crystal structure prediction and form 4 structure solution8Stepwise quantum chemical optimization reveals the origin of layered herringbone packing and polymorphism in polyacenes0Crystal Structure Prediction Synergizes with Crystallization Tendency Analysis: A Case Study in Polymorph Screening of a Novel PRMT5 Inhibitor0Engineering Small-Molecule Proton-Transfer Ferroelectrics by Crystal Structure Prediction: Design Limits at the Salt–Cocrystal Boundary0Crystal engineering and crystal structure prediction0

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  4. Experimental and computational approaches to rationalise multicomponent supramolecular assemblies: dapsone monosolvates

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  7. Engineering of struvite crystals by regulating supersaturation – Correlation with phosphorus recovery, crystal morphology and process efficiency

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  8. Substituent Effects in the Crystal Packing of Derivatives of 4′-Phenyl-2,2′:6′,2″-Terpyridine

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  9. Olanzapine Form IV: Discovery of a New Polymorphic Form Enabled by Computed Crystal Energy Landscapes

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  10. Effect of Substituent Size and Isomerization on the Polymorphism of 2-(Naphthalenylamino)-benzoic Acids

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  14. The (Current) Acridine Solid Form Landscape: Eight Polymorphs and a Hydrate

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  17. A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs

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  18. Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory

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  19. Polymorphism of Merocyanine Dyes Homologues with 1,3-Diethyl-2-thiobarbituric Acid Acceptor and p-Dimethylaminobenzene Donor and Different Polymethine Chains Connecting Them

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  20. Intermolecular Interactions in Molecular Organic Crystals upon Relaxation of Lattice Parameters

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  22. Kryptoracemates

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  37. Macroscopic surface charges from microscopic simulations.

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