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MD-Electro-800 — Dynamics in battery electrolytes

MD-Electro-800 contains 800 disordered structures, referenced against AIMD + electrochemical measurement, released as r2026.2. It scores Ionic conductivity (log₁₀ σ), RDF / structure factor (JS div.), NVE energy drift (meV/atom/ps), MD stability 1000 K (%).

Reference generation: Reference AIMD: VASP 6.5 PBE+D3, NVT 300/1000 K, 200 ps, 1 fs; conductivity from Nernst–Einstein with Haven correction + impedance data

Provenance: Generated in-house