This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• XYZ_Seed_CSD.tar.gz: Compressed XYZ structures of the OSCAR seed and CSD-extracted database optimized with DFT.
• XYZ_OSCAR_NHC.tar.gz: Compressed XYZ structures of the OSCAR!(NHC) database optimized with DFT.
• XYZ_OSCAR_DHBD_DFT.tar.gz: Compressed XYZ structures of the DFT-optimized subset of the OSCAR!(DHBD) database.
• XYZ_DLPNO-CCSD.tar.gz: Compressed XYZ structures of a subset of OSCAR seed and CSD-extracted structures with DLPNO-CCSD computed properties.
• chemiscopify.ipynb: Notebook exemplifying how the provided XYZ structures and csv files can be combined to generate the Chemiscope json files.
• Descriptors_DLPNO-CCSD.csv: CSV file containing the tabulated descriptors computed for the DLPNO-CCSD subset of OSCAR seed and CSD-extracted.
• Descriptors_Seed_CSD.csv: CSV file containing the tabulated descriptors computed for the OSCAR seed and CSD-extracted database.
• Descriptors_OSCAR_NHC.csv: CSV file containing the tabulated descriptors computed for the OSCAR!(NHC) database.
• Descriptors_OSCAR_DHBD_DFT.csv: CSV file containing the tabulated descriptors computed for the OSCAR!(DHBD) database.
• SMILES_OSCAR_DHBD_xTB.csv: CSV file containing the SMILES strings of the GFN2-xTB optimized structures in the OSCAR!(DHBD) database.
• XYZ_OSCAR_DHBD_xTB.tar.gz: Compressed XYZ structures of the OSCAR!(DHBD) database optimized with GFN2-xTB.
• README.txt: README file detailing the contents of this record.
• DLPNO-CCSD-chemiscope.json.gz: Chemiscope file containing the subset of OSCAR seed and CSD-extracted structures with DLPNO-CCSD computed properties.
• OSCAR_NHC-chemiscope.json.gz: Chemiscope file containing the OSCAR!(NHC) database.
• OSCAR_DHBD_DFT-chemiscope.json.gz: Chemiscope file containing the DFT-optimized subset of the OSCAR!(DHBD) database.
• Seed_CSD-chemiscope.json.gz: Chemiscope file containing the OSCAR seed and CSD-extracted database.