Automatic generation of crystal structur

General Discussion
1

Hello,
i have little experience with avogadro
is there the possibility of an automatic Generation of the crystal structure for a created molecule?

Thanks!

2

Hi - thanks for your message. At the moment, there are a few programs that can do crystal structure prediction, but the accuracy is still only modest. Avogadro is usually used as an interface to such programs - it’s a structure editor.

In no particular order:

Of these, I know GAtor works with molecules, although it’s not a fast process. I believe XtalOpt and GASP have done some work with molecular crystal prediction, but it’s also not a fast process (e.g., weeks or more).

There are undoubtedly more - a 2017 review is at doi: 10.1016/B978-0-12-809835-6.00013-X

1 Like
3

Although I am not a topic starter, I would like to thank @ghutchis for the extensive reply. Great job!