SWORD: A compositional disorder-aware crystal representation for cross-dataset curation and disordered novelty assessment

Yuyao Huang, Wei Nong, Shuya Yamazaki, Martin Hoffmann Petersen, Kedar Hippalgaonkar

Published: 15 Mar 2026, Last Modified: 22 Apr 2026AI4X-AC 2026 PosterEveryoneRevisionsBibTeXCC BY 4.0
Submission Type: I want my submission to be considered for poster only
Keywords: disorder, crystal representation, materials novelty assessment, cross-dataset curation
TL;DR: SWORD is a compositional disorder-aware, Wyckoff-resolved string representation that enables database-scale deduplication and novelty screening across ordered and disordered crystal structures.
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Submission Number: 261