A hierarchical ALIGNN + ALIGNN-FF + DFT pipeline recovers experimental average voltages within 0.3 V on four commercial Li-ion cathodes and ranks large materials databases into surrogate-level shortlists.
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BatteryMat: a hierarchical machine-learning and DFT framework for average-voltage screening of lithium-ion cathode materials
A hierarchical ALIGNN + ALIGNN-FF + DFT pipeline recovers experimental average voltages within 0.3 V on four commercial Li-ion cathodes and ranks large materials databases into surrogate-level shortlists.