Table 1 Features that appear in the top SGD selectors (see text).

IP_min/max

Ionization potential, minimal and maximal in the pair of atoms A and B; calculated as E_atom − E_cation

EA_min/max

Electron affinity, minimal and maximal in the pair of atoms A and B; calculated as E_anion − E_atom

EN_min/max

Mulliken electronegativity, minimal and maximal in the pair of gas-phase atoms A and B

r₋₁^min, r₋₁^max

Radii of the maximum value of the Kohn-Sham radial wave functions of the spin-unpolarized spherically symmetric atom for HOMO-1, maximum (max) and minimum (min) in the pair of atoms A and B

r₊₁^min, r₊₁^max

Radii of the maximum value of the Kohn-Sham radial wave functions of the spin-unpolarized spherically symmetric atom for LUMO, maximum (max) and minimum (min) in the pair of atoms A and B

M

Energy at which the surface O 2p-band projected density of states (PDOS) is maximal

d₁, d₂, d₃

Distances from surface O-atom to the first-, second-, and third-nearest cations

W

Work function W, as the negative of the valence-band maximum (W = −VBM) with respect to vacuum level

q_min, q_max

Minimal and maximal Hirshfeld charges of cations in the pair A and B, calculated as an average for all surface cations of a given type

Δ

Bandgap

CBM

Conduction band minimum

Q₅, Q₆

Local-order parameter with l = 5 or 6

PC

Weighted surface O 2p-band center

α_O, C₆^O

Polarizability and C₆-coefficient for surface O-atom obtained from many-body dispersion scheme

α_min, α_max, C₆^min, C₆^max

Polarizability and C₆-coefficient for cations, minimal and maximal in the pair A and B, calculated as an average for all surface cations of a given type

q_O

Hirshfeld charge of O-atom at the surface

wid

Square root of the second moment of surface O 2p-band

wid_min, wid_maxS

Square root of the second moment of PDOS of cations within valence-band, minimal and maximal in the pair A and B, calculated as an average for all surface cations of a given type

c_min, c_max

First moment for PDOS of cation within valence-band, minimal and maximal in the pair A and B, calculated as an average for all surface cations of a given type

φ_1.4, φ_2.6, φ_1.4 - φ_2.6

Electrostatic potentials above surface O-atom at 1.4 and 2.6 Å and their difference. 1.4 Å corresponds to the average length of the bond between C and surface O, 2.6 Å is the minimal distance from surface O to C-atom of physisorbed carbon-dioxide molecule as observed from our calculations

L_min, L_max

Energy of lowest unoccupied projected eigenstate of surface cations, minimal and maximal in the pair A and B, calculated as an average for all surface cations of a given type

kurt

Kurtosis of surface O 2p-band PDOS

U

Eigenstate with least negative value in surface O 2p-band

BV

Bond-valence value of surface O-atom