[Avogadro-devel] Crystal Library

[Geoffrey H. <ge...@pi...>]

Part of the Avogadro 1.1 release is significantly improved crystallography support, in large part because of work by David Lonie.

I'd like to make this even clearer by including a crystal library like the fragments library, e.g.:

crystals/
 elements/
 oxides/
 sulfides/
 ice.cif
…

I'm gathering a good number myself, but I'm open to suggestions. I'd like to have fairly good coverage of basic structure types (e.g., NaCl, CsCl, anatase, rutile…) and common materials (e.g., quartz, Al2O3, GaAs, etc.)

It might be nice to throw in "interesting" materials like the YBCO superconductor if there's a freely-distributable CIF available.

Suggestions?
-Geoff

---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: ge...@pi...
web: http://hutchison.chem.pitt.edu/