Closed SanderBorgmans closed 3 years ago
Thanks for asking, @kjappelbaum is this some analysis that mofchecker can do, for this scope?
We would not add the topology directly in the metadata, but possibly suggest a robust algorithm to compute it from the CIF: indeed there may be some fine-tuning needed to achieve an effective mapping of the topologies.
@kjappelbaum is this some analysis that mofchecker can do, for this scope?
it is on the long-term feature wish list for another project but it will require some thought as the clustering algorithm i currently have for MOFs needs to be adjusted to also deal with MOFs (a key step currently depends on starting a BFS from the metal)
Hi,
Is there some way to consult the topology of each structure (e.g. hcb or dia)?
Thanks!