Fast identification, and construction of adsorbate-adsorbent geometries for high throughput computational applications: The Automatic Surface Adsorbate Structure Provider (ASAP) algorithm

•Algorithm generates geometries for any combination of sorbent/sorbate.•Handles surfaces pores and interstitials.•Requires only geometry of solid and molecule.•Automatically minimizes steric repulsion through rotations.•Examples examine surface, zeolite pore and interstitial interactions.