density_matrix

density_matrix()

Atom-count matrix (stoichiometric composition matrix). Entry [i][j] is the number of atoms of element i in species j (e.g. H in H2O is 2).

Returns

list[list[int]]

Shape (n_elements, n_species).

Example

For elements ['C','H','O'] and species ['CO','H2O','CH4']:

[[1, 0, 1],  # C: 1 in CO, 0 in H2O, 1 in CH4
 [0, 2, 4],  # H: 0 in CO, 2 in H2O, 4 in CH4
 [1, 1, 0]]  # O: 1 in CO, 1 in H2O, 0 in CH4