Crystal Structure

Daer lammps users

I’m going to model clay structure in lammps. But, there are many softwares for the pre-processing purpose.

What’s the best software to import .cif files and building crystal lattice?


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.cif files are containers for crystallographic information, only some of which is atomic coordinates. The best option would be to convert the file into a coordinate format understood by the pre-processing tools typically used with LAMMPS:

Moreover, in an earlier post you were trying to use ClayFF: the best would be to identify the pre-processing tools that support it, and familiarize yourself with literature using it.