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QM-sym, a symmetrized quantum chemistry database of 135 kilo molecules
Applying deep learning methods in materials science research is an important way of solving the time-consuming problems of typical ab initio quantum chemistry methodology, but due to the size of large molecules, large and uncharted fields still exist. Implementing symmetry information can significan...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6802082/ https://www.ncbi.nlm.nih.gov/pubmed/31628326 http://dx.doi.org/10.1038/s41597-019-0237-9 |