I'm working on a project to create a large open repository of quantum calculations, largely for teaching purposes.

I can get thousands of common organic compounds easily from sources like PubChem or drug databases.

I'm looking for sources for teaching or other uses with VSEPR examples or other types of inorganic and organometallic molecules. Ideally I'd want 100s or 1000s with good coverage of the periodic table.

Any ideas?

To be clear, there are lots of databases of solids. I know most of those, although feel free to suggest some for archival. I really want isolated complex ions, molecules, etc.

I don't think there are many, since I haven't turned anything up besides the Cambridge database, which is restrictive about reuse.


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    $\begingroup$ try crystallography.net/browse.html . It is crystallography database, and X-ray crystallography does not detect hydrogen atom positions, plus, crystall structure may differ from structure in gas phase, but still. However, in case of any serious project I recommend to consider splitting the task and outsourcing the parts. $\endgroup$ – permeakra Sep 22 '14 at 21:20

I appreciate the suggestions but some digging found a few possibilities:

  • As I mentioned in the question, there's the Cambridge Structural Database, which includes over 700,000 compounds (both organic and inorganic/organometallic). It's decidedly not free, but available at many universities.
  • There is the "Teaching Subset" of 733 compounds from CCDC which offers a Java web view of interesting compounds, including plenty of VSEPR examples and inorganic and organometallic species. This is free to access, but as far as I can tell, not free to redistribute.
  • Cool Molecules from St. Olaf college, including 900+ structures from experimental data, and lots of inorganic and organometallic species (most elements are reflected), including lots of "cool" or unusual shapes (e.g., hexagonal bipyramidal).
  • Crystallography Open Database as mentioned by @permeakra. I was aware of this for solid-state materials, but it seems as if they've merged in data from CrystalEye, a resource which grabbed crystallography data from journal articles, including many molecular species now, and can be browsed by journal (e.g., Organometallics).

The last two resources seem the best, since the data can be freely distributed. They also don't require using Java to view the structures.

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Gmelin is supposed to be the largest database of inorganic/organometallic chemical information (as Beilstein is for organics). Both are now part of Elsevier's Reaxys, which is as far from open source as you can get.

PubChem does list inorganic molecules and coordination compounds, but I am not sure how easy it is to systematically mine them.

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  • $\begingroup$ As far as I can tell, Reaxys and Gmelin do not actually give coordinates. They do have an extensive collection of inorganic molecular species, synthesis, facts, etc. $\endgroup$ – Geoff Hutchison Oct 9 '14 at 14:54

This might be exactly what you're looking for and it has a nice API to help do whatever you want with it: https://www.materialsproject.org/

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  • $\begingroup$ To be clear, I want molecules. There are lots of databases of solids, of this is one. $\endgroup$ – Geoff Hutchison Sep 22 '14 at 22:12
  • $\begingroup$ Ah sorry, I misunderstood. This is probably also not what you're looking for since I believe they're almost entirely organic molecules but maybe take a peek: link.springer.com/article/10.1007%2Fs10822-014-9747-x $\endgroup$ – CTKlein Sep 23 '14 at 14:15
  • $\begingroup$ interesting... No, not quite what I want, but that link (a solvation database) is interesting. $\endgroup$ – Geoff Hutchison Sep 23 '14 at 19:10

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