How to compare two similar structures?

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SUMMARY

This discussion focuses on comparing two similar atomic structures: recrystallized crystal B and known crystal C. The user has conducted simulations involving recrystallization and noted that both crystal B and crystal C exhibit low symmetry, resulting in minimal differences in bond lengths, radial distribution functions, and coordination numbers. The primary challenge lies in effectively comparing these amorphous structures despite their subtle similarities.

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  • Familiarity with coordination numbers in atomic structures.
  • Knowledge of symmetry in crystal structures.
  • Experience with simulation techniques for recrystallization.
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  • Research methods for comparing amorphous structures using tools like VESTA or CrystalMaker.
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  • Investigate simulation software options for recrystallization processes, such as LAMMPS or GROMACS.
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Materials scientists, crystallographers, and researchers involved in atomic structure analysis and simulation of recrystallization processes.

only1892
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I am doing some simulation like recrystallizaiton, crystal A-amorphous-crystal B. This crystal B is different from A and experimentally proved that B is more like crystal C. Even though the recrystallizaiton is not obvious. As far as I have done, the bond lengths and radial distribution functions,coordination numbers for amorphous,B and C have no huge differences. The reason for this is because the crystal B and crystal C both have low symmetry.

So my question is how to compare the amorphous, recrystallzed crystal B and the already known crystal C.
Thanks a lot..
 
Physics news on Phys.org
I think you lost me somewhere in this story...

You have two atomic structures that are amorphous and you want to compare them?

Is that it or is there more?
 

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