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Adsorb-3k — Adsorption on surfaces & 2D materials

Adsorb-3k contains 3,000 interfacial structures, referenced against Experiment + RPA, released as r2026.1. It scores Adsorption energy (eV).

Reference generation: RPA@PBE on 20% subset (VASP 6.5, 500 eV); experimental chemisorption values curated with ±0.05 eV tolerance

Provenance: Generated in-house; experimental anchors cited on suite page