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A Differentiable Neural-Network Force Field for Ionic Liquids
[Image: see text] We present NeuralIL, a model for the potential energy of an ionic liquid that accurately reproduces first-principles results with orders-of-magnitude savings in computational cost. Built on the basis of a multilayer perceptron and spherical Bessel descriptors of the atomic environm...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8757435/ https://www.ncbi.nlm.nih.gov/pubmed/34941253 http://dx.doi.org/10.1021/acs.jcim.1c01380 |