9
$\begingroup$

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.

Improve this question
$\endgroup$
7
  • 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 $\endgroup$
    – Anoop A Nair
    May 19, 2021 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, 2021 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 $\endgroup$
    – Anoop A Nair
    May 19, 2021 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, 2021 at 14:20
  • $\begingroup$ @Greg wouldn't a cluster support the same for generating 1000s of those? $\endgroup$
    – Pranoy Ray
    May 19, 2021 at 15:17

1 Answer 1

Reset to default
8
$\begingroup$

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.

Improve this answer
$\endgroup$
5
  • $\begingroup$ 404 error on that GitHub page. $\endgroup$
    – Nike Dattani
    Jun 23, 2021 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, 2021 at 7:57
  • 2
    $\begingroup$ Thanks for catching/fixing the 404 error. I think it should be roughly on the order of ~750 GB. $\endgroup$
    – Andrew Rosen
    Jun 23, 2021 at 15:11
  • $\begingroup$ Do you know what associated properties (physical/electronic/mechanical) are available with the charge density files? @AndrewRosen $\endgroup$
    – Pranoy Ray
    Jun 16, 2022 at 16:43
  • $\begingroup$ @PranoyRay -- You can find the details you request here. Please see the documentation tab for more details. $\endgroup$
    – Andrew Rosen
    Jun 17, 2022 at 3:46

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .