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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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| Publicado no: | Sci Data |
|---|---|
| Main Authors: | , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Publishing Group UK
2020
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| Assuntos: | |
| Acesso em linha: | 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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