These neural network models do not need to know whether a bond exists - in fact, they have no concept of bond topology. They are designed to be a drop-in replac

These neural network models do not need to know whether a bond exists - in fact, they have no concept of bond topology. They are designed to be a drop-in replacement for DFT in terms of energies and forces. The only inputs are XYZ coordinates and chemical element labels for the nuclei (and, in the near future, net charge of the system).