Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE

[Image: see text] We demonstrate that fast and accurate linear force fields can be built for molecules using the atomic cluster expansion (ACE) framework. The ACE models parametrize the potential energy surface in terms of body-ordered symmetric polynomials making the functional form reminiscent of...

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Detalles Bibliográficos
Autores principales: Kovács, Dávid Péter, Oord, Cas van der, Kucera, Jiri, Allen, Alice E. A., Cole, Daniel J., Ortner, Christoph, Csányi, Gábor
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8675139/
https://www.ncbi.nlm.nih.gov/pubmed/34735161
http://dx.doi.org/10.1021/acs.jctc.1c00647

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8675139/
https://www.ncbi.nlm.nih.gov/pubmed/34735161
http://dx.doi.org/10.1021/acs.jctc.1c00647

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