Hundreds of new, stable, one-dimensional materials from a generative machine learning model
Hadeel Moustafa, Peder Lyngby, Jens Jørgen Mortensen, Kristian S. Thygesen, Karsten W. Jacobsen
Abstract
We use a generative neural network model to create thousands of new one-dimensional (1D) materials. The model is trained using 508 stable one-dimensional materials from the Computational 1D Materials Database (C1DB) database. More than 500 of the new materials are shown with density-functional theory calculations to be dynamically stable and with heats of formation within 0.2 eV of the convex hull of known materials. Some of the new materials could also have been obtained by chemical element substitution in the training materials, but completely new classes of materials are also produced. The band structures, electronic densities of states, work functions, effective masses, and phonon spectra of the new materials are calculated, and the data are added to the C1DB.