Questions tagged [databases]

The tag has no usage guidance.

Filter by
Sorted by
Tagged with
12
votes
3answers
943 views

What are datasets containing molecules with more than 38 heavy atoms?

I have been testing a machine learning approach for molecular energy prediction. The current dataset that I have is QM9, which is consist of molecules with up to 9 heavy atoms. I was wondering if ...
2
votes
2answers
2k views

How can I get xyz coordinates of atoms of a unit cell structure from CIF format files?

I'm trying to run DFT or other 1st principle simulation of Pyrope ($\ce{Mg3Al2Si3O12)}$ and Grossular $\ce{(Ca3Al2[SiO4]3)}$ unit cell structure. So, I'm looking for unit cell xyz periodic box ...