J Chem Theory Comput. 2024 Oct 25. doi: 10.1021/acs.jctc.4c01096. Online ahead of print.
ABSTRACT
Crystal structure prediction (CSP) is an important field of material design. Herein, we propose a novel generative adversarial network model, guided by a data-driven approach and incorporating the real physical structure of crystals, to address the complexity of high-dimensional data and improve prediction accuracy in materials science. The model, termed GAN-DDLSF, introduces a novel sampling method called data-driven latent space fusion (DDLSF), which aims to optimize the latent space of generative adversarial networks (GANs) by combining the statistical properties of real data with a standard Gaussian distribution, effectively mitigating the “mode collapse” problem prevalent in GANs. Our approach introduces a more refined generation mechanism specifically for binary crystal structures such as gallium nitride (GaN). By optimizing for the specific crystallographic features of GaN while maintaining structural rationality, we achieve higher precision and efficiency in predicting and designing structures for this particular material system. The model generates 9321 GaN binary crystal structures, with 16.59% reaching a stable state and 24.21% found to be metastable. These results can significantly enhance the accuracy of crystal structure predictions and provide valuable insights into the potential of the GAN-DDLSF approach for the discovery and design of binary, ternary, and multinary materials, offering new perspectives and methods for materials science research and applications.
PMID:39454048 | DOI:10.1021/acs.jctc.4c01096
