Find or generate zeolite tilings

[fxcoudert]

I am opening this issue here, as I am unsure what project is maintained and where to get some help. My goal at the moment is to generate some pictures showing tilings of several zeolite nets, including CHA (chabazite), FAU (faujasite), MFI (silicalite-1), for illustration.

For FAU, I could find a file fau-3dt.cgd in the “3dt input files for RCSR net tilings”. I can open it in Web-Gavrog and generate nice visualisations.

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For CHA, I can find the net in the Systre input data (.cgd) for RCSR nets, and load it int Web-Gavrog. But it does not have a tiling file. I tried to see if 3dt could be used to generate those, but 3dt does not launch on my computer:

Exception in thread "main" java.lang.UnsatisfiedLinkError: /Users/fx/Downloads/Gavrog-0.6.0/jogl/libjogl.jnilib: dlopen(/Users/fx/Downloads/Gavrog-0.6.0/jogl/libjogl.jnilib, 0x0001): tried: '/Users/fx/Downloads/Gavrog-0.6.0/jogl/libjogl.jnilib' (fat file, but missing compatible architecture (have 'unknown,i386,x86_64', need 'arm64')), '/System/Volumes/Preboot/Cryptexes/OS/Users/fx/Downloads/Gavrog-0.6.0/jogl/libjogl.jnilib' (no such file), '/Users/fx/Downloads/Gavrog-0.6.0/jogl/libjogl.jnilib' (fat file, but missing compatible architecture (have 'unknown,i386,x86_64', need 'arm64'))

How are tilings supposed to be generated, and saved in .cgd format? Can Web-Gavrog do that? I have not found how.

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For MFI, the topology is not in the RCSR (not sure why?) or even in Epinet. I am not sure if there is a tool readily available that would produce a .cgd file from CIF and bonding specifications? Or from other formats, such as a VTF file (which we use in our group for describing nets).

[odf]

To answer your questions/comments (roughly) in order:

• Neither gavrog (Systre/3d) nor webGavrog are actively maintained at the moment due to lack of funding, but I will try to fix serious errors if made aware. Unless I get a job offer at some point to work on these things full time, this is unlikely to change.

• 3dt requires a 32-bit Java to run. As far as I know, Windows is the only major operating system that still supports installing a 32-bit Java runtime alongside the standard 64-bit version.

• Neither webGavrog nor 3dt can produce a tiling from a net or a CIF file. The only tool I know of that can produce .cgd files automatically from CIF input is ToposPro. If you know the faces of the tiling, a .cgd is easy to produce in most cases, see http://gavrog.org/README.