Table 6 ICOHP features extracted using the featurizer for the LOBSTER lightweight JSONs.
From: A Quantum-Chemical Bonding Database for Solid-State Materials
Features | Description |
|---|---|
Icohp_mean_avg | Average of all relevant ICOHPs per bond at symmetrically inequivalent sites in the structure. |
Icohp_mean_max | Maximum of all relevant ICOHPs per bond at symmetrically inequivalent sites in the structure. |
Icohp_mean_min | Minimum of all relevant ICOHPs per bond at symmetrically inequivalent sites in the structure. |
Icohp_mean_std | Standard deviation of all relevant ICOHPs per bond at symmetrically inequivalent sites in the structure. |
Icohp_sum_avg | Average of all relevant ICOHP sums at symmetrically inequivalent sites in the structure. |
Icohp_sum_max | Maximum of all relevant ICOHP sum at symmetrically inequivalent sites in the structure. |
Icohp_sum_min | Minimum of all relevant ICOHP sums at symmetrically inequivalent sites in the structure. |
Icohp_sum_std | Standard deviation of all relevant ICOHP sums at symmetrically inequivalent sites in the structure. |
bonding_perc_avg | Average of bonding percentages below the Fermi level from COHPs at symmetrically inequivalent sites in the structure. |
bonding_perc_max | Maximum bonding percentage below the Fermi level from COHPs at symmetrically inequivalent sites in the structure. |
bonding_perc_min | Minimum bonding percentage below the Fermi level from COHPs at symmetrically inequivalent sites in the structure. |
bonding_perc_std | Standard deviation of bonding percentages below the Fermi level from COHPs at symmetrically inequivalent sites in the structure. |
antibonding_perc_avg | Average of anti-bonding percentages below the Fermi level from COHPs at symmetrically inequivalent sites in the structure. |
antibonding_perc_max | Maximum anti-bonding percentage below the Fermi level from COHPs at symmetrically inequivalent sites in the structure. |
antibonding_perc_min | Minimum anti-bonding percentage below the Fermi level from COHPs at symmetrically inequivalent sites in the structure. |
antibonding_perc_std | Standard deviation of anti-bonding percentages below Fermi level from COHPs at symmetrically inequivalent sites in the structure. |
Madelung_Mull | Madelung energy of the structure derived from Mulliken charges. |
Madelung_Loew | Madelung energy of the structure derived from Löwdin charges. |
