How to change the chirality of an Atoms object in ase?

ASE
1

Dear all,
Can anybody tell me how to change the chirality of an Atoms object? I built an Atoms object with a cell being [a, b, c]. Now I want to interchange the first and the third axis, I tried the make_supercell function in ase.build with a transform matrix which is

P = np.array([[0, 0, 1],
              [0, 1, 0],
              [1, 0, 0]])

But an error was raised saying the number of atoms is negative. Is there any other way to do unit cell transformation in ase ?
Thanks for all your replies in advance!

1 Like
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Dear Youmu,

You can invert all the positions by doing atoms.positions *= -1, and you can invert all the cell vectors by doing atoms.cell *= -1 (then the cell will be left-handed). Is that helpful?

Best regards
Ask

1 Like
3

Dear Askhl,

Thank you for your kind reply. The inversion operation really helps!

Regards
Youmu