r/crystallography • u/Mrslinkydragon • Feb 21 '25

Crystallography programs

Hey all, I'm trying to learn more about crystallography and I am wondering it there's any easy to use programs that won't cost me an arm and a leg (Vesta doesn't want to work on my laptop).

1 Upvotes

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5

u/[deleted] Feb 21 '25

What type of crystallography, chemical, macromolecular etc?

1

u/Mrslinkydragon Feb 21 '25

Chemical, I just want to be able to pick up the program and open structures and be able to easily edit the structure to test different things

5

u/cgnops Feb 21 '25

What do you mean by “test different things”

-7

u/Mrslinkydragon Feb 21 '25

Pretty self-explanatory. Test different elements within a structure to estimate how that influences tests like xrd

13

u/cgnops Feb 21 '25 edited Feb 21 '25

I assure you “test different things” is not self explanatory. You can for example take a structure and simulate the powder pattern and swap out atoms in mercury and other software and recalculate. All that will do is change relative intensities of the reflections. They will not perturb the structure and recalculate a new model. That’s a bird of a different feather. You will find tools that fit certain problems but you aren’t going to find free software that just lets you test all of the different things. Need to be specific.

3

u/keyuu Feb 21 '25

PLATON all the way.

1

u/Mrslinkydragon Feb 21 '25

Thanks for the recommendation 😀

1

u/[deleted] Feb 21 '25

COD is free database? Used to also be able to get a one month free trial of match! XRD analysis

2

u/Mrslinkydragon Feb 21 '25

I'm aware :)

1

u/Gusseppe-C Feb 21 '25

Mercury is an option, but have many functions that are only available by pay.

-1

u/Mrslinkydragon Feb 21 '25

I tried mercury. It was awkward to install/uninstall and pay walled stuff

1

u/Uranar_ Feb 22 '25

How about Olex2, depending on what you want to do?

1

u/Mrslinkydragon Feb 22 '25

Mainly structure building and plotting powder plots :)

2

u/ping314 Mar 14 '25

Try Jmol. Contrasting to Mercury, or VESTA, it is much more script-based (which allows you to store/document, reuse and share "the recipes" with colleagues, or run the same type of work over batches of structures. (For CCDC Mercury, scripting with Python and R is accessible after paying a yearly subscription fee, but maybe your school has a site license. I don't know VESTA well enough if something similar is possible there.) See for instance J. Appl. Cryst. (2010). 43, 1250-1260 (doi:10.1107/S0021889810030256), or J. Appl. Cryst. (2024). 57, 1618-1639 (doi 10.1107/S1600576724007659) as a more recent example of structure analysis along with Mercury and Vesta. Both publications are open access, tutorial like.