Table 1. Available surface properties in CrystalExplorer .

r_{I}^{\rm {vdw}} is the van der Waals radius of the nearest atom I closest to and inside the HS, while r_{E}^{\rm {vdw}} is the van der Waals radius of the nearest atom E closest to and outside the HS. Curvedness and shape index were defined by Koenderink (1990 ▸) and Koenderink & Van Doorn (1992 ▸).

Property	Description
d i	Distance from HS to the nearest atom I internal to the surface
d e	Distance from HS to the nearest atom E external to the surface
d norm	Normalized sum of d e and d i, i.e. (d_{\rm {i}}-r_{I}^{\rm {vdw}})/r_{I}^{\rm {vdw}}+(d_{\rm {e}}-r_{ {E}}^{\rm {vdw}})/r_{E}^{\rm {vdw}}
ρpromol	Promolecule electron density
V elec	Electrostatic potential
ρ	Electron density
|ϕ|2	Probability density of a given molecular orbital
ρdef	Deformation density, i.e. ρ − ρpromol
Fragment patch	Unique (coloured) region based on atoms external to the HS designed to indicate the nearest-neighbouring molecule
Curvedness	Function depending on the HS concavity or convexity
Shape index	Function depending on the HS flatness or curvature