HorizON predicts cycle-by-cycle properties of organic battery stacks
One multi-fidelity model learns DFT redox potentials and specific-capacity trajectories from full stack representations.
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Stories tagged #dft
Opus 5.5 agents discover two room-temperature magnetic semiconductor candidates
Opus 5.5 agents identified two room-temperature magnetic semiconductor candidates, including unmade YBaMnFeO5.
Optimizing the Optimizer: Language Models Discover Faster Molecular Relaxation
An agent rewrote Sella into AutoSella, needing only 40.2–77.2% of Sella's force calls at r2SCAN-3c.