DAO pretrains Siamese diffusion-based models on stable/unstable crystal data to achieve 100% experimental match on Cr6Os2 and 2000x speedup over DFT on real superconductors.
Advanced capabilities for materials modelling with quantum espresso.Journal of physics: Condensed matter, 29(46):465901
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Hydrogenated trilayer MB4H compounds are dynamically stable with boron-dominated metallic bands and electron-phonon coupling strengths that yield multi-gap superconductivity with Tc up to 64 K for CaB4H.
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Siamese Foundation Models for Crystal Structure Prediction
DAO pretrains Siamese diffusion-based models on stable/unstable crystal data to achieve 100% experimental match on Cr6Os2 and 2000x speedup over DFT on real superconductors.
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Stability, electronic disruption, and anisotropic superconductivity of hydrogenated trilayer metal tetraborides (MB$_{4}$H; M=Be, Mg, Ca, Al)
Hydrogenated trilayer MB4H compounds are dynamically stable with boron-dominated metallic bands and electron-phonon coupling strengths that yield multi-gap superconductivity with Tc up to 64 K for CaB4H.