chem-sorption-relax

Expanding a MOF supercell prevents unphysical gas self-interactions across periodic boundaries during sorption simulations. This Skill automatically checks if interplanar spacing meets a threshold, commonly 12 Å, and expands the unit cell if needed.

To prepare a porous framework for MLIP relaxation and Widom insertion, use this Skill to build a minimum-interplanar-distance supercell from a CIF or XYZ file and then apply the scripted MLIP relaxation toolchain to produce a stable geometry.

Yes, this Skill uses ASE and NumPy as dependencies to preprocess COF structures for GCMC calculations. It evaluates cell geometry, expands the periodic structure, and outputs relaxed CIF files ready for downstream sorption studies.

The best way to fix periodic boundary artifacts in MOF unit cells is to generate a supercell with sufficient minimum interplanar distance before relaxation. This Skill automates that expansion check to eliminate unphysical self-interactions.

Yes, this Skill applies a configurable MLIP relaxation toolchain to relax the expanded porous framework. It produces a stable, downstream-ready geometry that can be used directly for molecular sorption calculations.

This Skill supports CIF and XYZ file formats for supercell generation in porous framework preprocessing. It reads the cell geometry from these inputs to determine if expansion is required before applying MLIP relaxation.