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.
Recent Developments in the Inorganic Crystal Structure Database: Theoretical Crystal Structure Data and Related Features.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.