AI RESEARCH
Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching
arXiv CS.LG
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ArXi:2606.03199v1 Announce Type: new Organic crystal structure prediction (CSP) is a requirement for computational modelling of organic solids, but traditionally costs several CPU-years per molecule. Generative models such as OXtal dramatically reduce this cost by sampling stable organic crystal structures directly. However, OXtal forgoes explicit lattice parametrization in favour of modelling large crops of the bulk material with expensive triangle layers, which can incur a computational cost of minutes per molecule.