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

This data repository contains SE(3)-equivariant SE3CSP and Genarris predicted crystal structures for bioactive nucleoside self-assembling materials.

Zheng Wang, T T Wang, Haixian Zhang, Zhenyuan Huang, Chengxi Zhao, Changfu Li, Ding Bai, Xianglong Han, Hang Zhao, Han Wang

Published May 26, 2026Paper ↗

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Abstract

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.