Magnetic cavity coupling renders H2 ground states metastable, inverts singlet-triplet gaps, and stabilizes exotic antiaromatic states in rings like H4 and C4H4 by preventing Jahn-Teller distortions.
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AiiDA-TrainsPot introduces an automated workflow for training neural-network interatomic potentials via calibrated active learning on carbon allotropes and alloy phase transitions.
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Engineering molecular potential energy surfaces using magnetic cavity quantum electrodynamics
Magnetic cavity coupling renders H2 ground states metastable, inverts singlet-triplet gaps, and stabilizes exotic antiaromatic states in rings like H4 and C4H4 by preventing Jahn-Teller distortions.
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AiiDA-TrainsPot: Towards automated training of neural-network interatomic potentials
AiiDA-TrainsPot introduces an automated workflow for training neural-network interatomic potentials via calibrated active learning on carbon allotropes and alloy phase transitions.