Author

Rong-Zhi Dong

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Open access Sep 2026

Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation

Crystal structure prediction (CSP) of inorganic materials is a fundamental challenge in computational materials science, yet the field has historically lacked well‐defined benchmarks and comprehensive evaluations. We address this gap by introducing CSP180, a standardized benchmark of 180 inorganic materials, and eval...

Lai Wei, Sadman Sadeed Omee, Rong-Zhi Dong et al. · Advanced Intelligent Discove... · 0 citations

#machine learning Preprint Sep 2026

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. · 0 citations