Dataset in support of the journal article 'Modular, Multi-Robot Integration of Laboratories: An Autonomous Workflow for Solid-State Chemistry'
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下载链接：
https://eprints.soton.ac.uk/486098/
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资源简介：
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.
提供机构：
University of Southampton
创建时间：
2024-01-10
