Cargando…
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...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2023
|
| Materias: | |
| 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 |