READ ME File For 'CSP-generated crystal structures of benzimidazole'

Date that the file was created: January 2024

Data DOI https://doi.org/10.5258/SOTON/D2924

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GENERAL INFORMATION
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ReadMe Author: Lucia Gigli, University of Southampton [ORCID: 0000-0003-1642-4898]

Date of data collection: 2023

Information about geographic location of data collection: University of Southampton, UK

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SHARING/ACCESS INFORMATION
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Licenses/restrictions placed on the data, or limitations of reuse: CC-BY  

Recommended citation for the data: 

This dataset supports the publication:
AUTHORS: A. Lunt, H. Fakhruldeen, G. Pizzuto, L. Longley, A. White, N. Rankin, R. Clowes, B. Alston, L. Gigli, G. M. Day, S. Y. Chong and A. Cooper
TITLE: Modular, Multi-Robot Integration of Laboratories: An Autonomous Workflow for Solid-State Chemistry
JOURNAL: Chemical Science
PAPER DOI IF KNOWN: 10.1039/D3SC06206F


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DATA & FILE OVERVIEW
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This dataset contains:

One ZIP archive (benzimidazole_CSP_final_structures.zip) containing the final predicted crystal structures of benzimidazole (as CIF files) and one csv file (benzimidazole_CSP_final_structures.csv) containing the list of final predicted crystal structures together with their relative energies per molecule and densities. 
Structure names are in the format [molecule]_[Z’]_[space_group]_[id_number]. Energies are COMPACK-clustered plane-wave-based periodic DFT optimised energies, reported as relative energies per molecule in kJ/mol.




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

Methods for processing the data: Post-processed using in-house Python code to generate CIF files and CSV files of energy rankings.