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Efficient interatomic descriptors for accurate machine learning force fields of extended molecules
Machine learning force fields (MLFFs) are gradually evolving towards enabling molecular dynamics simulations of molecules and materials with ab initio accuracy but at a small fraction of the computational cost. However, several challenges remain to be addressed to enable predictive MLFF simulations...
| 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/PMC10272221/ https://www.ncbi.nlm.nih.gov/pubmed/37322039 http://dx.doi.org/10.1038/s41467-023-39214-w |