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Atomic structures and orbital energies of 61,489 crystal-forming organic molecules
Data science and machine learning in materials science require large datasets of technologically relevant molecules or materials. Currently, publicly available molecular datasets with realistic molecular geometries and spectral properties are rare. We here supply a diverse benchmark spectroscopy dat...
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| 發表在: | Sci Data |
|---|---|
| Main Authors: | , , , , , , , |
| 格式: | Artigo |
| 語言: | Inglês |
| 出版: |
Nature Publishing Group UK
2020
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| 主題: | |
| 在線閱讀: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7029047/ https://ncbi.nlm.nih.gov/pubmed/32071311 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41597-020-0385-y |
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