Fig. 5: Property-guided structure generation of carbon structures with particular band gaps.
From: Predicting equilibrium distributions for molecular systems with deep learning
a, The electronic band gaps of generated structures from the trained DiG with no specification on the band gap. Generated structures do not show any obvious preference on band gaps, closely resembling the distribution of the training dataset. b, Structures generated for three band gaps (0, 2 and 4 eV). The distributions of band gaps for generated structures peak at the desired values. In particular, DiG generates graphite-like structures when the desired band gap is 0 eV, while for the 4 eV band gap, the generated structures are mostly similar to diamonds. The vertical dashed lines represent the band gaps of generated structures near to 0, 2 and 4 eV. Inset: representative structures.
