MinSurf framework resolves atomic terminations and equilibrium morphologies for ten minerals by combining surface enumeration, DFT, ML potentials, and Wulff construction, achieving 0.0119 eV/Ų MAE and 1.14×10⁴ speedup over DFT.
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MinSurf: resolving the atomic-scale stability landscape of mineral surfaces
MinSurf framework resolves atomic terminations and equilibrium morphologies for ten minerals by combining surface enumeration, DFT, ML potentials, and Wulff construction, achieving 0.0119 eV/Ų MAE and 1.14×10⁴ speedup over DFT.