chem-sorption-relax

What problem does it solve?

Porous framework unit cells (MOFs/COFs) often produce unphysical gas self-interactions across periodic boundaries during sorption simulations, so you need a reliable way to expand the cell and then relax the resulting structure before running downstream calculations.

Core Features & Use Cases

• Minimum interplanar distance supercell building: Automatically checks whether the structure’s interplanar spacing meets a threshold (commonly ≥ 12 Å) and repeats the unit cell when it does not.
• MLIP-based structural relaxation: Relaxes the (possibly expanded) framework using a supported MLIP backend (via provided relaxation tooling) to produce a stable geometry.
• Downstream-ready outputs: Produces relaxed CIFs that can be used directly for sorption workflows such as Widom insertion and GCMC.

Quick Start

Run the supercell check-and-build and then relax the framework using an MLIP model so you can feed the relaxed CIF into sorption simulations.