Pair anisotropy from nearest-neighbor magnetic ion clusters in dilute semiconductors improves atomistic spin model accuracy for Ga1-xMnxN magnetization over single-ion-only approaches.
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A crystal fractional graph neural network fuses local graph attention on 16-atom environments with global composition fractions to predict high-entropy alloy energies at RMSE levels comparable to first-principles calculations on quaternary test structures.
GW plus Bethe-Salpeter calculations reproduce experimental carbon-edge X-ray spectra of Li2CO3, including lifetime broadening in valence emission lines.
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Pair anisotropy in disordered magnetic systems
Pair anisotropy from nearest-neighbor magnetic ion clusters in dilute semiconductors improves atomistic spin model accuracy for Ga1-xMnxN magnetization over single-ion-only approaches.
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Crystal Fractional Graph Neural Network for Energy Prediction of High-Entropy Alloys
A crystal fractional graph neural network fuses local graph attention on 16-atom environments with global composition fractions to predict high-entropy alloy energies at RMSE levels comparable to first-principles calculations on quaternary test structures.
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X-ray Absorption and Resonant X-ray Emission at the Carbon Edge of Li$_2$CO$_3$
GW plus Bethe-Salpeter calculations reproduce experimental carbon-edge X-ray spectra of Li2CO3, including lifetime broadening in valence emission lines.