Cargando…
Gaussian Process Regression Models for Predicting Atomic Energies and Multipole Moments
[Image: see text] Developing a force field is a difficult task because its design is typically pulled in opposite directions by speed and accuracy. FFLUX breaks this trend by utilizing Gaussian process regression (GPR) to predict, at ab initio accuracy, atomic energies and multipole moments as obtai...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9979601/ https://www.ncbi.nlm.nih.gov/pubmed/36757024 http://dx.doi.org/10.1021/acs.jctc.2c00731 |