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3 votes
Accepted

Isotropy of Pymatgen Structures

As mentioned in the first comment, you need to check the symmetries and spacegroups. You can refer to the following sample code: ...
Jaafar Mehrez's user avatar
2 votes

How to make a super cell for molecular crystal with PBC

I tried to produce a supercell using ASE while ensuring PBC to be True, and I fixed the atoms in the original unit cell (maybe this would fix the problem with having random atom sequence - I am not ...
Jaafar Mehrez's user avatar
1 vote

How to generate Quantum ESPRESSO input file for a system containing amino acid residues and a metal ion?

You can generate an xyz file using the following code. Before running the code, you must clean the pdb file, so that all atom names start with an alphabet [A-Z]. ...
Hemanth Haridas's user avatar

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