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{
"revision": 4,
"metadata": {
"version": 2,
"id": "1449",
"title": "OSCAR: An extensive repository of chemically and functionally diverse organocatalysts",
"license": "Creative Commons Attribution 4.0 International",
"owner": 643,
"mcid": "2022.106",
"edited_by": 643,
"license_addendum": "",
"description": "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.",
"publication_date": "Aug 30, 2022, 18:29:40",
"doi": "10.24435/materialscloud:v4-sn",
"_files": [
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"size": 3108773,
"description": "Compressed XYZ structures of the OSCAR seed and CSD-extracted database optimized with DFT.",
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"key": "XYZ_Seed_CSD.tar.gz"
},
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"description": "Compressed XYZ structures of the OSCAR!(NHC) database optimized with DFT.",
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"key": "XYZ_OSCAR_NHC.tar.gz"
},
{
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"description": "Compressed XYZ structures of the DFT-optimized subset of the OSCAR!(DHBD) database.",
"checksum": "md5:c5404d7977a718779193f32b88870c47",
"key": "XYZ_OSCAR_DHBD_DFT.tar.gz"
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"description": "Compressed XYZ structures of a subset of OSCAR seed and CSD-extracted structures with DLPNO-CCSD computed properties.",
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"key": "XYZ_DLPNO-CCSD.tar.gz"
},
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"description": "Notebook exemplifying how the provided XYZ structures and csv files can be combined to generate the Chemiscope json files.",
"checksum": "md5:4e371278d5121cec864ee5e33abb91be",
"key": "chemiscopify.ipynb"
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"description": "CSV file containing the tabulated descriptors computed for the DLPNO-CCSD subset of OSCAR seed and CSD-extracted.",
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"key": "Descriptors_DLPNO-CCSD.csv"
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"description": "CSV file containing the tabulated descriptors computed for the OSCAR seed and CSD-extracted database.",
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"key": "Descriptors_Seed_CSD.csv"
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"description": "CSV file containing the tabulated descriptors computed for the OSCAR!(NHC) database.",
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"key": "Descriptors_OSCAR_NHC.csv"
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"description": "CSV file containing the tabulated descriptors computed for the OSCAR!(DHBD) database.",
"checksum": "md5:28419540ef90162235dd5cf6a9419db3",
"key": "Descriptors_OSCAR_DHBD_DFT.csv"
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"size": 110590082,
"description": "CSV file containing the SMILES strings of the GFN2-xTB optimized structures in the OSCAR!(DHBD) database.",
"checksum": "md5:009ab7aa9c98d63753ca992eb8e08cbc",
"key": "SMILES_OSCAR_DHBD_xTB.csv"
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"description": "Compressed XYZ structures of the OSCAR!(DHBD) database optimized with GFN2-xTB.",
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"key": "XYZ_OSCAR_DHBD_xTB.tar.gz"
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{
"size": 963,
"description": "README file detailing the contents of this record.",
"checksum": "md5:68f72254b1abc7d22aa861395033646f",
"key": "README.txt"
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"description": "Chemiscope file containing the subset of OSCAR seed and CSD-extracted structures with DLPNO-CCSD computed properties.",
"checksum": "md5:f5432eef1b55177d934482e796c0d322",
"key": "DLPNO-CCSD-chemiscope.json.gz"
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"description": "Chemiscope file containing the OSCAR!(NHC) database.",
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"key": "OSCAR_NHC-chemiscope.json.gz"
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"size": 5289337,
"description": "Chemiscope file containing the DFT-optimized subset of the OSCAR!(DHBD) database.",
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"key": "OSCAR_DHBD_DFT-chemiscope.json.gz"
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}
],
"contributors": [
{
"givennames": "Simone",
"affiliations": [
"Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"
],
"familyname": "Gallarati"
},
{
"givennames": "Puck",
"affiliations": [
"Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland",
"National Center for Competence in Research \u2013 Catalysis (NCCR-Catalysis), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"
],
"familyname": "van Gerwen"
},
{
"givennames": "Ruben",
"affiliations": [
"Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland",
"National Center for Competence in Research \u2013 Catalysis (NCCR-Catalysis), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"
],
"familyname": "Laplaza"
},
{
"givennames": "Sergi",
"affiliations": [
"Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"
],
"familyname": "Vela"
},
{
"givennames": "Alberto",
"affiliations": [
"Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland",
"National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"
],
"familyname": "Fabrizio"
},
{
"email": "clemence.corminboeuf@epfl.ch",
"givennames": "Clemence",
"affiliations": [
"Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland",
"National Center for Competence in Research \u2013 Catalysis (NCCR-Catalysis), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland",
"National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"
],
"familyname": "Corminboeuf"
}
],
"is_last": true,
"_oai": {
"id": "oai:materialscloud.org:1449"
},
"status": "published",
"conceptrecid": "1424",
"keywords": [
"catalysis",
"organocatalysis",
"electronic structure",
"organic molecules",
"carbenes",
"NCCR Catalysis"
],
"references": [
{
"comment": "Paper where the database is presented.",
"doi": "https://doi.org/10.1039/D2SC04251G",
"citation": "S. Gallarati, P. van Gerwen, R. Laplaza, S. Vela, A. Fabrizio, C. Corminboeuf, Chemical Science 13, 13782-13794 (2022)",
"type": "Journal reference",
"url": "https://pubs.rsc.org/en/content/articlelanding/2022/sc/d2sc04251g"
}
]
},
"created": "2022-08-22T18:45:15.167490+00:00",
"updated": "2022-12-01T19:48:14.054556+00:00",
"id": "1449"
}