Supporting information for: “Engineering micromechanics of soft porous crystals for negative gas adsorption”, S. Krause, J. D. Evans, V. Bon, I. Senkovska, S. Ehrling, P. Iacomic, D. M Többens, P. L. Llewellyn, D. Wallacher, M. S. Weiss, B. Zheng, P. G. Yot, G. Maurin, F.-X. Coudert, and S. Kaskel, Chem. Sci., 2020, 11 (35), 9468–9479, DOI: 10.1039/D0SC03727C

Information

• This paper was first posted as a preprint on chemRxiv
• The original repository for this supporting information data is Jack Evans’s github repo, this one is a copy in order to ensure long-term archival.

Contents of repository

• dft: Example of the DFT simulations of buckling using NwChem.
• classical: Classical potential simulations using lammps.