A machine-learning model trained on DFT data predicts bond lengths from local coordination to screen 1.175 million transition-metal oxides and fluorides for low volume change upon ion intercalation.
Quantitative Structure-Property Relationship Study of Cathode Volume Changes in Lithium Ion Batteries Using Ab-Initio and Partial Least Squares Analysis.J
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High-Throughput-Screening Workflow for Predicting Volume Changes by Ion Intercalation in Battery Materials
A machine-learning model trained on DFT data predicts bond lengths from local coordination to screen 1.175 million transition-metal oxides and fluorides for low volume change upon ion intercalation.