Automatic Surface Adsorbate Structure Provider (ASAP)
Overview: ASAP constructs candidate atomic structures for any ad/absorbent-ad/absorbate pair of solids, surfaces, and porous materials. ASAP identifies all unique sites in/on the sorbent, places the user defined binding atom of the sorbate at open sites in unique atom’s coordination shell, and rotates the sorbate to minimize steric overlap. It only requires the geometric structure of the solid and sorbate, the bonding atom, a bonding distance, and a minimum inter-atomic distance.