Deep Generative Crystal Structure Prediction: A Benchmark Study and a Controlled Test of Prototype Dependence
Deep generative models are widely reported to enable de novo crystal structure prediction (CSP), but their capability has not been measured consistently against template-based methods. We evaluate 12 representative generative CSP models, spanning latent-variable, diffusion, flow-matching, autoregressive, and manifold r...
Lai Wei, Rong-Zhi Dong, Ying Feng et al.
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