Dump Structure data into file
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hghcomphys commented
It is useful for saving ML-potential predictions into files.
hghcomphys commented
This was implemented by converting Structure
instance to the ASE atoms and vice versa.
ASE makes it possible to read/write different file formats (see this) such as xyz, POSCAR, and pdb.
It also allows to modify atoms in the cell and save back the results into the Structure.