OXtal recovers experimental organic crystal structures with conformer RMSD below 0.5 Å and over 80% packing similarity using a lattice-free diffusion model trained on 600K structures.
Long-range synthon aufbau modules (lsam) in crystal structures: systematic changes in c 6 h 6- n f n (0 n 6) fluorobenzenes
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OXtal: An All-Atom Diffusion Model for Organic Crystal Structure Prediction
OXtal recovers experimental organic crystal structures with conformer RMSD below 0.5 Å and over 80% packing similarity using a lattice-free diffusion model trained on 600K structures.