WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets

Multidimensional surfaces of quantum chemical properties, such as potential energies and dipole moments, are common targets for machine learning, requiring the development of robust and diverse databases extensively exploring molecular configurational spaces. Here we composed the WS22 database cover...

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Detalles Bibliográficos
Autores principales: Pinheiro Jr, Max, Zhang, Shuang, Dral, Pavlo O., Barbatti, Mario
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9931705/
https://www.ncbi.nlm.nih.gov/pubmed/36792601
http://dx.doi.org/10.1038/s41597-023-01998-3

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9931705/
https://www.ncbi.nlm.nih.gov/pubmed/36792601
http://dx.doi.org/10.1038/s41597-023-01998-3

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