Dataset in support of the journal article 'Modular, Multi-Robot Integration of Laboratories: An Autonomous Workflow for Solid-State Chemistry'

Gigli, Lucia and Day, Graeme (2023) Dataset in support of the journal article 'Modular, Multi-Robot Integration of Laboratories: An Autonomous Workflow for Solid-State Chemistry'. University of Southampton doi:10.5258/SOTON/D2924 [Dataset]

Record type: Dataset

Abstract

Dataset in support of the journal article 'Modular, Multi-Robot Integration of Laboratories: An Autonomous Workflow for Solid-State Chemistry' to be published in Chemical Science https://doi.org/10.1039/D3SC06206F CSP-generated crystal structures of benzimidazole 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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README.txt - Dataset

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