analysis
data
depreciated
gcmc_simulation
mof_construction
structure_optimization
XRD
The data
directory contains input and output files for GCMC simulations.
MOF_experimental.cif
coresponds to the.cif
file produced by experimentalists.MOF_relax.cif
corresponds to the.cif
file generated by performing DFT relaxation using fixed-volume such that the cell parameters are the same as the experimental values.MOF_vc-relax.cif
corresponds to the.cif
file generated by performing DFT relaxation and allowing the cell parameters to varry (i.e. vc = variable cell).
The directories NiPyC2_experimental, NiPyC2_relax, and NiPyC2_vc-relax are populated with 2x1x1 replicated and functionalized versions of their respective .cif
files. The replication is done so that we can get a larger sampling to the randomized position of the functional group while not being so large that the DFT calculations take too long to converge.
https://pubs.acs.org/doi/full/10.1021/jacs.6b10455 Ni(PyC)2 downloaded from here and the DMF solvent was deleted via cutting out lines of the .cif
https://pubs.acs.org/doi/full/10.1021/cg300274n SBMOF-1 downloaded from here, cg300274n_si_003.cif
(14.66 kb), corresponding to the activated structure. (there are two, one activated, one not).