Cargando…
Electrostatic Embedding of Machine Learning Potentials
[Image: see text] This work presents a variant of an electrostatic embedding scheme that allows the embedding of arbitrary machine learned potentials trained on molecular systems in vacuo. The scheme is based on physically motivated models of electronic density and polarizability, resulting in a gen...
| Autor principal: | |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10061678/ https://www.ncbi.nlm.nih.gov/pubmed/36821513 http://dx.doi.org/10.1021/acs.jctc.2c00914 |