Any crystallography and material structure package suggestions?

Is there any existing package that helps user read crystal structure from, say, VASP POSCAR or CONTCAR files and determin crystallography data like the space group and the point group?

CrystalInfoFramework.jl provides a way to read in CIF (and mmCIF) files, which is the normal way crystallographic structures are communicated. Not sure if that helps with VASP.

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There’s a bunch of good python packages for that and there’s little point in rewriting them in Julia so I’d just use Pycall

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BioStructures.jl can read mmCIF files.

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:+1: on what @antoine-levitt said. In DFTK we use ASE for all input parsing and the integration is pretty smooth. This is the user perspective: Input and output formats · DFTK.jl and the code is src/external/load_from_file.jl and src/external/ase.jl if you are interested.

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