CrystalX is a deep learning model trained on over 50,000 real X-ray measurements that automates full-atom crystal structure solution, outperforms baselines under temporal validation, and corrects some published structures missed by CheckCIF.
Science 385(6708), 522–528 (2024)
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CrystalX: High-accuracy Crystal Structure Analysis Using Deep Learning
CrystalX is a deep learning model trained on over 50,000 real X-ray measurements that automates full-atom crystal structure solution, outperforms baselines under temporal validation, and corrects some published structures missed by CheckCIF.