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General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian
The combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge and symmetry requirements is a key challenging subject. Here we propose an E(3)-equivariant deep-...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10199065/ https://www.ncbi.nlm.nih.gov/pubmed/37208320 http://dx.doi.org/10.1038/s41467-023-38468-8 |