README file for dataset "An Adapted Similarity Kernel and Generalised Convex Hull for Molecular Crys-
tal Structure Prediction - Associated Data"

Dataset DOI: 10.5258/SOTON/D3722

ReadMe Author: Jennie Martin, University of Southampton, ORCID ID: 009-0004-0343-6309

Date of data collection: 09/2021 - 10/2025

Geographical Location: University of Southampton, Southampton, UK

Description of methods used for collection/generation of data: See accompanying publication.

This dataset supports the publication:
AUTHORS: Jennie Martin, Michele Ceriotti, Graeme Day
TITLE: An Adapted Similarity Kernel and Generalised Convex Hull for Molecular Crys-
tal Structure Prediction
JOURNAL: Crystal Growth & Design
PAPER DOI IF KNOWN:

The dataset contains:

1) A zip file: 'DAP_final_structures.zip' - this contains the final prediction set of crystal structures of DAP from the Z'=1 search outlined in the paper and S.I. The structures are in SHELX res format.
2) A csv file: 'DAP_final_structures.csv' - this is a csv file containing key data about the DAP prediction set, most importantly their names, densities, and lattice energies of the crystal structures. Densities are in g/cm^3, energies are in kJ/mol
3) A txt file: 'chlorpropamide_DFT_single_point_energies.txt' - this lists the calculated (at DFT level as outlined in the paper) single-point energies of chlorpropamide crystal structures as predicted in the literature [1]. 

The included structures are all those used in the energy prediction section of the paper - including training and test set structures. Structure names correspond to the filenames in the literature dataset [1] and energies are total energies in kJ/mol 

[1]-Ward, M. R.; Taylor, C. R.; Mulvee, M. T.; Lampronti, G. I.; Belenguer, A. M.;
Steed, J. W.; Day, G. M.; Oswald, I. D. H. Pushing Technique Boundaries to Probe
Conformational Polymorphism. Crystal Growth & Design, 2023, 23, 7217–7230.

Date that the file was created: October 2025

Projects and funding associated with the project: Funding from Leverhulme Trust via Leverhulme Research Centre for Functional Materials Design

Licence: CC-BY