Data and code for: Per-axis failure of the minimum-image convention in GCMC screening of MOFs for hydrogen storage

Simulation inputs, per-run results, raw outputs and analysis code supporting the paper Per-axis failure of the minimum-image convention in GCMC screening of MOFs for hydrogen storage (Montoya and Turner; preprint doi:10.26434/chemrxiv.15009033). 85 CoRE MOF 2019 frameworks were simulated by grand canonical Monte Carlo (RASPA 2.0.50) in matched pairs, once in a converged per-framework supercell and once in a single unit cell, at 100 bar/77 K, 5 bar/77 K and 5 bar/160 K. The record contains the run manifest, input templates, force fields, structures and driver scripts; the RASPA input and output file of each retained run; and scripts that regenerate every figure, table and quoted number in the paper. README.md describes the files and how to reproduce the analysis.