Choosing the right molecular machine learning potential

Quantum-chemistry simulations based on potential energy surfaces of molecules provide invaluable insight into the physicochemical processes at the atomistic level and yield such important observables as reaction rates and spectra. Machine learning potentials promise to significantly reduce the compu...

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Detalles Bibliográficos
Autores principales: Pinheiro, Max, Ge, Fuchun, Ferré, Nicolas, Dral, Pavlo O., Barbatti, Mario
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8580106/
https://www.ncbi.nlm.nih.gov/pubmed/34880991
http://dx.doi.org/10.1039/d1sc03564a

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8580106/
https://www.ncbi.nlm.nih.gov/pubmed/34880991
http://dx.doi.org/10.1039/d1sc03564a

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