Crystal structure determination requires the phases of scattered waves -- yet diffraction measures only their intensities. Direct methods exploit phase invariants but become less reliable as diffraction information diminishes. Learned phase prediction has lowered the resolution barrier, yet remains primarily confined t...
Generative models have made rapid progress in ordered crystal structure prediction, yet many functional materials are intrinsically disordered, with substitutional mixing, vacancies, or interstitial species controlling their properties. Existing crystal generators either assume deterministic site occupations or require...
Qiu-Liang Liu, Li-Ming Wu, Qi Li et al.· 0 citations
Crystals are cornerstone materials for semiconductors and renewable energy, yet their discovery is hindered by the prohibitive cost of Density Functional Theory (DFT). While geometric graph neural networks have advanced Crystal Structure Prediction (CSP) and energy estimation, existing methods treat these tasks as disp...
Songyou Li, Mingze Li, Qianpu Liu et al.· Proceedings of the 32nd ACM...· 1 citation
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