One Size Fits All? Development of the CPOSS209 Data Set of Experimental and Hypothetical Polymorphs for Testing Computational Modeling Methods

Organic crystal structure prediction (CSP) studies have led to the rapid development of methods for predicting the relative energies of known and computer-generated crystal structures. There is a compromise between the level of theoretical treatment, its reliability across different types of organic...

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Bibliographic Details
Main Author:	Louise S. Price (1784845) (author)
Other Authors:	Matteo Paloni (9459883) (author), Matteo Salvalaglio (1634233) (author), Sarah L. Price (564221) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Physiology Pharmacology Biotechnology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified purely thermodynamic paradigm generated energetically competitive empirical “ exp affordable computational cost electrostatic intermolecular energy lattice energy method intermolecular lattice energy closely related molecules many body dispersion generated crystal structures 15 crystal structures sized organic molecules 20 organic molecules single point energies one size fits csp approaches based cposs209 data set ts dispersion correction covering known polymorphs data set dispersion correction conformational energy organic systems lattice energies similar molecules distinct structures polymorphs observed observed polymorphs hypothetical polymorphs experimental data unit cell theoretical treatment specifically pbe relative energies preliminary test partially reflecting often performed observed packings need consideration generally applicable differ significantly crystallization reported accuracy depends
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One Size Fits All? Development of the CPOSS209 Data Set of Experimental and Hypothetical Polymorphs for Testing Computational Modeling Methods

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