2026-10-14T05:35:00Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33743959 2026-09-14T14:36:30Z portal_1197 item_type_3 month_year_09_2026

Data for Ab-Initio random structure searching of organic molecular solids: assessment and validation against experimental data Miri Zilka (8275890) Dmytro V. Dudenko (1296825) Colan E. Hughes (1296822) P. Andrew Williams (1289883) Simone Sturniolo (6290198) W. Trent Franks (1334424) Chris J. Pickard (1494904) Jonathan R. Yates (1920148) Kenneth D. M. Harris (8877674) Steven P. Brown (1296819) Organic compounds -- Properties -- Testing Benzoic acid Migrated from ePrints This paper explores the capability of using the DFT-D ab-initio random structure searching (AIRSS) method to generate crystal structures of organic molecular materials, focusing on a system (m-aminobenzoic acid; m-ABA) that is known from experimental studies to exhibit abundant polymorphism. Within the structural constraints selected for the AIRSS calculations (specifically, centrosymmetric structures with Z = 4 for zwitterionic m-ABA molecules), the method is shown to successfully generate the two known polymorphs of m-ABA (form III and form IV) that have these structural features. We highlight various issues that are encountered in comparing crystal structures generated by AIRSS to experimental powder X-ray diffraction (XRD) data and solid-state magic-angle spinning (MAS) NMR data, demonstrating successful fitting for some of the lowest energy structures from the AIRSS calculations against experimental low-temperature powder XRD data for known polymorphs of m-ABA, and showing that comparison of computed and experimental solid-state NMR parameters allows different hydrogen-bonding motifs to be discriminated.<br><br>Experimental data as reported in PCCP 2017 (relating to Figures 2, 3, 5) and computational files 2017-09-04T00:00:00Z Dataset Dataset 10.82444/warw.33743959.v1 https://figshare.com/articles/dataset/Data_for_Ab-Initio_random_structure_searching_of_organic_molecular_solids_assessment_and_validation_against_experimental_data/33743959 CC BY 4.0