n := number of data points
a := number of atoms
| Variable |
Description |
Format |
| x_s |
Space-variant features: the atomic number of every atom in the given adsorbate-catalyst system. Can be mapped to x_s_1, x_s_2 and x_s_3 from additional data. |
(n, a) |
| x_st |
Space-time-variant features: the 3D position of every atom in the given adsorbate-catalyst system. |
(n, 3a) |
| y_t |
Time-variant labels: resulting energy (-s2ef) or relaxed energy (-is2re) of the given adsorbate-catalyst system. This label is only available for -s2ef and -is2re tasks. |
(n, 1) |
| y_st |
Space-time-variant labels: 3D position of relaxed structure (-is2rs) or 3D position of forces for given adsorbate-catalyst system (-s2ef). This label is only available for -is2rs and -s2ef tasks. |
(n, 3a) |
| Additional data |
Description |
Format |
| x_s_1 |
Space-variant features 1: 8 numeric properties of each atom consisting of atomic mass, electronegativity, atomic radius, ionization energy, electron affinity, melting point, boiling point and density |
(8, a) |
| x_s_2 |
Space-variant features 2: ordinally encoded information about the standard state and group block of an atom |
(2, a) |
| x_s_3 |
Space-variant features 3: one-hot encoded information about oxidation states of an atom |
(2, a) |