PET-UAFD ensemble of ML potentials, calibrated on experimental cohesive energies and moduli, matches experimental accuracy on liquid properties and supplies uncertainty estimates via the PET-EXP protocol.
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Synthesis and parallel optoelectronic study of eight (Sb,Bi)(S,Se)(Br,I) chalcohalides shows tunable bandgaps from 1.38 to 2.08 eV and links phonon structure to reduced non-radiative recombination via solid-solution engineering.
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Errors that matter: Uncertainty-aware universal machine-learning potentials calibrated on experiments
PET-UAFD ensemble of ML potentials, calibrated on experimental cohesive energies and moduli, matches experimental accuracy on liquid properties and supplies uncertainty estimates via the PET-EXP protocol.
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Parallel Exploration of the Optoelectronic Properties of (Sb,Bi)(S,Se)(Br,I) Chalcohalides
Synthesis and parallel optoelectronic study of eight (Sb,Bi)(S,Se)(Br,I) chalcohalides shows tunable bandgaps from 1.38 to 2.08 eV and links phonon structure to reduced non-radiative recombination via solid-solution engineering.