Table 1 The atom features used in the FFiTrNeta
From: Force field-inspired transformer network assisted crystal density prediction for energetic materials
Feature | Description | Size |
|---|---|---|
Atom type | The type of the atom | 38 |
Atom degree | The number of directly-bonded neighbors | 6 |
Chiral type | The chiral type of the atom: unspecified, tetrahedral CW, tetrahedral CCW, or other | 4 |
Hs number | The total number of hydrogens attached to the atom | 6 |
Hybridization | The hybridization type of the atom: unspecified, s, sp, sp2d, sp3, sp3d, sp3d2, or other | 8 |
Aromatic | Whether an atom belongs to the aromatic ring | 1 |
Atomic mass | The mass of the atom | 1 |
Hydrogen bond | Whether an atom accepts electrons or donates electrons | 2 |