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Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
Computational modeling of chemical and biological systems at atomic resolution is a crucial tool in the chemist’s toolset. The use of computer simulations requires a balance between cost and accuracy: quantum-mechanical methods provide high accuracy but are computationally expensive and scale poorly...
| 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/PMC6602931/ https://www.ncbi.nlm.nih.gov/pubmed/31263102 http://dx.doi.org/10.1038/s41467-019-10827-4 |