Fig. 6: The workflow for data set generation for the neutral and charged molecular species.
From: Teaching a neural network to attach and detach electrons from molecules
The molecules to construct the training data set were sampled from the UNICHEM database. Potential energy surface was sampled with GFN2-XTB and QMDFF molecular dynamics. Reference QM energies and charges obtained at PBE0/ma-def2-SVP level. The lines represent data flow during data generation.
