A Dataset of Equilibrium State Configurations of Adsorption in Zeolites

Abstract

Zeolites are crystalline nanoporous materials widely used in adsorption, separation, and catalytic processes. Molecular simulations are commonly used to predict adsorption properties, but most high-throughput adsorption datasets report only ensemble-averaged quantities such as loadings or isotherms, rather than the molecular configurations from which these averages are obtained. Here, we present AdsZeo, a coordinate-resolved dataset of equilibrium methane adsorption configurations in aluminium-substituted, sodium-containing zeolite frameworks. The processed release contains 4,775 framework realisations derived from 191 zeolite topologies. Each framework realisation was simulated at 13 methane pressures between 0.1 and 100 bar at 298 K using grand canonical Monte Carlo simulations, giving 62,075 production simulations in total. In addition to scalar adsorption records, the dataset stores production-frame methane pseudo-atom coordinates, mobile Na$^+$ cation coordinates, framework atomic coordinates, per-frame loading and energy statistics, and simulation metadata in a processed DuckDB database. The release contains 12,415,000 saved production-frame records and 1,245,376,215 saved particle-coordinate records. AdsZeo provides coordinate-resolved adsorption data across variations in framework topology, aluminium content and distribution, sodium cation arrangement, pressure, and methane loading, enabling reuse for adsorption analysis, spatial statistics, density estimation, and machine-learning models for molecular configuration generation in charged zeolite pores.