Data: An SE(3)-equivariant Crystal Structure Prediction Framework for Prospective Identification and Development of Bioactive Nucleoside Self-Assembling Materials

This repository contains reference crystal structures and selected best predicted structures from two crystal structure prediction methods: SE3CSP (ours): structures predicted by the SE3CSP model. Genarris: structures predicted by the Genarris crystal structure prediction workflow. The original CIF file names are intentionally preserved so that they remain traceable to the internal analysis records and manuscript tables.