Publication date: Aug 30, 2022
We introduce OSCAR, a repository of thousands of experimentally derived (OSCAR seed and CSD-extracted) and combinatorially enriched organocatalysts (OSCAR!(NHC) and OSCAR!(DHBD) for N-heterocyclic carbenes and hydrogen bond donors, respectively). The structures and corresponding stereoelectronic properties are publicly available and constitute the starting point to build generative and predictive models for organocatalyst performance.
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File name | Size | Description |
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XYZ_Seed_CSD.tar.gz
MD5md5:73e479a5b1c4fe4c537774bd941a84dc
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3.0 MiB | Compressed XYZ structures of the OSCAR seed and CSD-extracted database optimized with DFT. |
XYZ_OSCAR_NHC.tar.gz
MD5md5:98076d788f8631d83fdaaaf36efa9e81
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6.3 MiB | Compressed XYZ structures of the OSCAR!(NHC) database optimized with DFT. |
XYZ_OSCAR_DHBD_DFT.tar.gz
MD5md5:c5404d7977a718779193f32b88870c47
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6.0 MiB | Compressed XYZ structures of the DFT-optimized subset of the OSCAR!(DHBD) database. |
XYZ_DLPNO-CCSD.tar.gz
MD5md5:16b796eab432a18973faa9f0c3eaa342
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1.6 MiB | Compressed XYZ structures of a subset of OSCAR seed and CSD-extracted structures with DLPNO-CCSD computed properties. |
chemiscopify.ipynb
MD5md5:4e371278d5121cec864ee5e33abb91be
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729.2 KiB | Notebook exemplifying how the provided XYZ structures and csv files can be combined to generate the Chemiscope json files. |
Descriptors_DLPNO-CCSD.csv
MD5md5:e5ddd0268b9da832e9984d9b8961cb04
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361.2 KiB | CSV file containing the tabulated descriptors computed for the DLPNO-CCSD subset of OSCAR seed and CSD-extracted. |
Descriptors_Seed_CSD.csv
MD5md5:f508605209f0ae71b5a7e0f62b7f5d94
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1.4 MiB | CSV file containing the tabulated descriptors computed for the OSCAR seed and CSD-extracted database. |
Descriptors_OSCAR_NHC.csv
MD5md5:4252b8bc746f2d265acd26dcf57bb910
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3.1 MiB | CSV file containing the tabulated descriptors computed for the OSCAR!(NHC) database. |
Descriptors_OSCAR_DHBD_DFT.csv
MD5md5:28419540ef90162235dd5cf6a9419db3
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1001.4 KiB | CSV file containing the tabulated descriptors computed for the OSCAR!(DHBD) database. |
SMILES_OSCAR_DHBD_xTB.csv
MD5md5:009ab7aa9c98d63753ca992eb8e08cbc
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105.5 MiB | CSV file containing the SMILES strings of the GFN2-xTB optimized structures in the OSCAR!(DHBD) database. |
XYZ_OSCAR_DHBD_xTB.tar.gz
MD5md5:19df0201fd9c18c9d9f772cdb2ce43cb
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1.5 GiB | Compressed XYZ structures of the OSCAR!(DHBD) database optimized with GFN2-xTB. |
README.txt
MD5md5:68f72254b1abc7d22aa861395033646f
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963 Bytes | README file detailing the contents of this record. |
DLPNO-CCSD-chemiscope.json.gz
MD5md5:f5432eef1b55177d934482e796c0d322
Visualize on Chemiscope
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1.4 MiB | Chemiscope file containing the subset of OSCAR seed and CSD-extracted structures with DLPNO-CCSD computed properties. |
OSCAR_NHC-chemiscope.json.gz
MD5md5:ad6fba0b1f4bcd8eef411890d9862f0f
Visualize on Chemiscope
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6.2 MiB | Chemiscope file containing the OSCAR!(NHC) database. |
OSCAR_DHBD_DFT-chemiscope.json.gz
MD5md5:1244ee9f5e4afe97617b531de3284d2e
Visualize on Chemiscope
|
5.0 MiB | Chemiscope file containing the DFT-optimized subset of the OSCAR!(DHBD) database. |
Seed_CSD-chemiscope.json.gz
MD5md5:63a0c7d73d91af2206f101b738bac0d2
Visualize on Chemiscope
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2.9 MiB | Chemiscope file containing the OSCAR seed and CSD-extracted database. |
2022.106 (version v2) [This version] | Aug 30, 2022 | DOI10.24435/materialscloud:v4-sn |
2022.103 (version v1) | Aug 21, 2022 | DOI10.24435/materialscloud:gy-3h |