Tools:

cell2mol: unit cell to molecule interpretation Authors:  O. Hernandez-Cuellar, Y. Cho, R. Laplaza, L. O. Marsh, S. Vela, C. Corminboeuf Description: A tool to interpret crystallographic data and retrieve the connectivity, total charge, and spin of molecular complexes and their components including the oxidation state (OS) of metal atoms and the charge of ligands.

ρ predict: machine learning prediction of molecular electron density Authors:  K. R. Briling, O. Hernandez-Cuellar, J. W. Abbott, M. Ceriotti, C. Corminboeuf Description: This tool predicts the electronic density of molecules using a symmetry-adapted Gaussian process regression model.