Andrea Grisafi

SALTED: a symmetry-adapted machine-learning program for predicting electron-densities in molecules and materials

SALTED provides an open-source Python package for machine learning the quantum-mechanical electron density, $n(\mathbf{r})$, in molecular and condensed-phase systems based on input atomic coordinates and species. The program adopts a linear atom-centered decomposition of the electron density, which makes it highly tran...