An Adapted Similarity Kernel and Generalised Convex Hull for Molecular Crystal Structure Prediction - Associated Data
An Adapted Similarity Kernel and Generalised Convex Hull for Molecular Crystal Structure Prediction - Associated Data
This dataset contains the data to be shared associated with the publication 'An Adapted Similarity Kernel and Generalised Convex Hull for Molecular Crystal Structure Prediction' . The dataset contains a zip file of SHELX res files containing predicted structures of the molecule DAP, an associated .csv file providing brief details of the predicted structures and a .txt file detailing calculated DFT single-point energies of chlorpropamide crystal structures.
crystal structure prediction, GCH, synthesizability, molecular crystals, DAP, chlorpropamide
University of Southampton
Martin, Jennifer
979d288f-9864-4c69-aad6-226a9ad70ca0
Day, Graeme
e3be79ba-ad12-4461-b735-74d5c4355636
Ceriotti, Michele
0573e060-5ab6-48f3-95f6-bca3a519e95d
Martin, Jennifer
979d288f-9864-4c69-aad6-226a9ad70ca0
Day, Graeme
e3be79ba-ad12-4461-b735-74d5c4355636
Ceriotti, Michele
0573e060-5ab6-48f3-95f6-bca3a519e95d
Martin, Jennifer
(2025)
An Adapted Similarity Kernel and Generalised Convex Hull for Molecular Crystal Structure Prediction - Associated Data.
University of Southampton
doi:10.5258/SOTON/D3722
[Dataset]
Abstract
This dataset contains the data to be shared associated with the publication 'An Adapted Similarity Kernel and Generalised Convex Hull for Molecular Crystal Structure Prediction' . The dataset contains a zip file of SHELX res files containing predicted structures of the molecule DAP, an associated .csv file providing brief details of the predicted structures and a .txt file detailing calculated DFT single-point energies of chlorpropamide crystal structures.
Text
DAP_final_structures.csv
- Dataset
Archive
DAP_final_structures.zip
- Dataset
Text
chlorpropamide_DFT_single_point_energies.txt
- Dataset
Text
README.txt
- Dataset
More information
Published date: October 2025
Keywords:
crystal structure prediction, GCH, synthesizability, molecular crystals, DAP, chlorpropamide
Identifiers
Local EPrints ID: 505888
URI: http://eprints.soton.ac.uk/id/eprint/505888
PURE UUID: d985ce5c-661e-4369-b90f-b1bc7dd4f3fa
Catalogue record
Date deposited: 22 Oct 2025 16:47
Last modified: 23 Oct 2025 02:27
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Contributors
Creator:
Jennifer Martin
Research team head:
Michele Ceriotti
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