Crystal structure forms the foundation for understanding the physical and chemical properties of materials. Generative models have emerged as a new paradigm in crystal structure prediction(CSP), however, accurately capturing key characteristics of crystal structures, such as periodicity and symmetry, remains a significant challenge. In this paper, we propose a Transformer-Enhanced Variational Autoencoder for Crystal Structure Prediction (TransVAE-CSP), who learns the characteristic distribution space of stable materials, enabling both the reconstruction and generation of crystal structures. TransVAE-CSP integrates adaptive distance expansion with irreducible representation to effectively capture the periodicity and symmetry of crystal structures, and the encoder is a transformer network based on an equivariant dot product attention mechanism. Experimental results on the carbon_24, perov_5, and mp_20 datasets demonstrate that TransVAE-CSP outperforms existing methods in structure reconstruction and generation tasks under various modeling metrics, offering a powerful tool for crystal structure design and optimization.
@article{arxiv.2502.09423,
title = {Transformer-Enhanced Variational Autoencoder for Crystal Structure Prediction},
author = {Ziyi Chen and Yang Yuan and Siming Zheng and Jialong Guo and Sihan Liang and Yangang Wang and Zongguo Wang},
journal= {arXiv preprint arXiv:2502.09423},
year = {2025}
}