Quantum Chemistry Dataset with Ground- and Excited-state Properties of 450 Kilo Molecules
Abstract Due to rapid advancements in deep learning techniques, the demand for large-volume high-quality datasets grows significantly in chemical research. We developed a quantum-chemistry database that includes 443,106 small organic molecules with sizes up to 10 heavy atoms including C, N, O, and F...
| Autori principali: | , , , |
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| Natura: | Articolo |
| Lingua: | English |
| Pubblicazione: |
Nature Portfolio
2024-08-01
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| Serie: | Scientific Data |
| Accesso online: | https://doi.org/10.1038/s41597-024-03788-x |