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:
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- 3,535
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 ...
- 3,535
2
votes
How to fill in all atoms in unit cell starting from a CIF file?
The simplest procedure that I can think of is to keep track of all atom positions and check that a given position is not occupied before adding a new atom. This check should account for periodic ...
- 1,865
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].
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