deCIFer: Crystal Structure Prediction from Powder Diffraction Data using Autoregressive Language Models

TMLR Paper5582 Authors

Abstract: Novel materials drive advancements in fields ranging from energy storage to electronics, with crystal structure characterization forming a crucial yet challenging step in materials discovery. In this work, we introduce \emph{deCIFer}, an autoregressive language model designed for powder X-ray diffraction (PXRD)-conditioned crystal structure prediction (PXRD-CSP). Unlike traditional CSP methods that rely primarily on composition or symmetry constraints, deCIFer explicitly incorporates PXRD data, directly generating crystal structures in the widely adopted Crystallographic Information File (CIF) format. The model is trained on nearly 2.3 million crystal structures, with PXRD conditioning augmented by basic forms of synthetic experimental artifacts, specifically Gaussian noise and instrumental peak broadening, to reflect fundamental real-world conditions. Validated across diverse synthetic datasets representative of challenging inorganic materials, deCIFer achieves a 94\% structural match rate. The evaluation is based on metrics such as the residual weighted profile ($R_{wp}$) and structural match rate (MR), chosen explicitly for their practical relevance in this inherently underdetermined problem. deCIFer establishes a robust baseline for future expansion toward more complex experimental scenarios, bridging the gap between computational predictions and experimental crystal structure determination.

Submission Type: Regular submission (no more than 12 pages of main content)

Assigned Action Editor: ~Shuiwang_Ji1

Submission Number: 5582