The database I am looking for may be experimental, computational or user-generated data. If I end up using the data, I will be providing the necessary citations and credits. Thank You.

  • 2
    $\begingroup$ +1; it would be nice to know if such a database exist. but its quite unlikely due to the size of cube files. but you could always calculate the electron density yourself. its just an SCF calculation followed by some post processing in Quantum ESPRESSO $\endgroup$ May 19 at 7:39
  • $\begingroup$ Hey, thanks for your reply. How do you automate the scf calculation (data generation) for thousands of molecules? I would like to discuss this stuff with you further! Sent you an email :) $\endgroup$
    – Pranoy Ray
    May 19 at 8:33
  • 1
    $\begingroup$ if you have access to cif files of those molecules, you could use the cif2cell command line too automate the task of creating input files from those cif files; then with some python code I believe you could pull this off $\endgroup$ May 19 at 9:42
  • $\begingroup$ Have you thought through the necessary hardware capacity of your needs? It is easy to generate a bunch a cube files, but you may run out of storage space if you just playing around with 1000s of those. $\endgroup$
    – Greg
    May 19 at 14:20
  • $\begingroup$ @Greg wouldn't a cluster support the same for generating 1000s of those? $\endgroup$
    – Pranoy Ray
    May 19 at 15:17

I recently made charge densities available for the MOFs and coordination polymers of the Quantum MOF (QMOF) Database. Please read the GitHub page for details on how to access the charge densities. That being said, given the large size of the files, I wish you luck downloading it in bulk.

  • $\begingroup$ 404 error on that GitHub page. $\endgroup$ Jun 23 at 4:17
  • $\begingroup$ Seems like you embedded the link partially wrong. I corrected the answer for you and I was able to access the data. How big is the total data you have available, sizewise? I am planning to take a precautionary measure on my storage options before downloading. $\endgroup$
    – Pranoy Ray
    Jun 23 at 7:57
  • 2
    $\begingroup$ Thanks for catching/fixing the 404 error. I think it should be roughly on the order of ~750 GB. $\endgroup$ Jun 23 at 15:11

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.