OMat24 releases a new open dataset of 110M+ DFT calculations and EquiformerV2 models achieving SOTA on Matbench Discovery with F1>0.9 for stability and 20 meV/atom accuracy for formation energies.
Strongly constrained and appropriately normed semilocal density functional.Physical Review Letters, 115(3):036402
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Ca extraction from post-spinel CaV2O4 is kinetically limited to at most half theoretical capacity at 298 K by high Ca migration barriers in the ordered γ phase and a persistent γ–δ two-phase region.
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Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models
OMat24 releases a new open dataset of 110M+ DFT calculations and EquiformerV2 models achieving SOTA on Matbench Discovery with F1>0.9 for stability and 20 meV/atom accuracy for formation energies.
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Phase stability and ionic transport in post-spinel CaV$_2$O$_4$ cathode
Ca extraction from post-spinel CaV2O4 is kinetically limited to at most half theoretical capacity at 298 K by high Ca migration barriers in the ordered γ phase and a persistent γ–δ two-phase region.