Data underlying the publication: Data-driven virtual screening of conformational ensembles of transition-metal complexes
DOI: 10.4121/45bb4e4b-272b-41ce-a090-2b6e4b1708fd
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Dataset
Categories
Licence CC0
In this research we explored data-driven filtering approaches to connect CREST-generated conformer ensembles to their DFT-optimized counterparts, enabling automated conformer selection in the screening of Rh-based catalysts. The dataset contains the input and output for DFT optimization performed with Gaussian 16, next to the input and output of conformer searching done via the open-source CREST tool. Additionally, the dataset contains the data and code needed to reproduce each analysis and figure as shown in the publication. Additional figures that were not included in the main text are added to this dataset. Specific details on what each folder contains can be found in the readme.
History
- 2025-04-30 first online, published, posted
Publisher
4TU.ResearchDataFormat
DFT output: log files, CREST output: folder per ligand, code: .py, numerical data: .csv or .xlsxOrganizations
TU Delft, Faculty of Applied Sciences, Department of Chemical EngineeringDATA
Files (12)
- 4,877 bytesMD5:
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README.md - 35,705,966 bytesMD5:
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conformer_ensemble_files.zip - 23,159,525 bytesMD5:
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CREST_structures.zip - 30,033 bytesMD5:
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data_analysis.py - 286,236 bytesMD5:
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descriptors.zip - 26,970 bytesMD5:
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descriptors_description.xlsx - 1,178,417,024 bytesMD5:
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DFT_structures.zip - 312,669 bytesMD5:
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ligand_description.docx - 46,179 bytesMD5:
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mol_files.zip - 35,127 bytesMD5:
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pruning_files.zip - 3,434,495,670 bytesMD5:
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validation.zip - 571,676 bytesMD5:
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visualization.zip -
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