LoGAN: local generative adversarial network for novel structure prediction

Abstract The efficient generation and filtering of candidate structures for new materials is becoming increasingly important as starting points for computational studies. In this work, we introduce an approach to Wasserstein generative adversarial networks for predicting unique crystal and molecular structures. Leveraging translation- and rotation-invariant atom-centered local descriptors addresses some of the major challenges faced by similar methods. Our models require only small sets of known structures as training data. Furthermore, the approach is able to generate both non-periodic and periodic structures based on local coordination. We showcase the data efficiency and versatility of the approach by recovering all stable C 5 H 12 O isomers using only 39 C 4 H 10 O and C 6 H 14 O training examples, as well as a few randomly selected known low-energy SiO 2 crystal structures utilizing only 167 training examples of other SiO 2 crystal structures. We also introduce a filtration technique to reduce the computational cost of subsequent characterization steps by selecting samples from unique basins on the potential energy surface, which allows to minimize the number of geometry relaxations needed after structure generation. The present method thus represents a new, versatile approach to generative modeling of crystal and molecular structures in the low-data regime, and is available as open-source.