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Hello! I'm trying to generate a crystal according to the following Materials Project entry: Nd(Al2Cu)4, space group I4/mmm [139]. However, PyXtal declares the space group and composition incomparable:
It didn't help with a similar message. Is there some nuance in PyXtal's definition of symmetries I'm not aware of? Any advice would be much appreciated!
PyXtal version is 0.6.1
The text was updated successfully, but these errors were encountered:
kazeevn
changed the title
my_crystal.from_random fails to generate a crystal from Materials Project
pyxtal().from_random fails to generate a crystal from Materials Project
Oct 24, 2023
Here is an experiment. I doubled the number of atoms, and PyXtal successfully generated the structure Nd2Cu16Al8. Then I used pymatgen to get the primitive cell, and it returned Nd1Cu8Al4:
Hello! I'm trying to generate a crystal according to the following Materials Project entry: Nd(Al2Cu)4, space group I4/mmm [139]. However, PyXtal declares the space group and composition incomparable:
I've also tried to pass the sites:
It didn't help with a similar message. Is there some nuance in PyXtal's definition of symmetries I'm not aware of? Any advice would be much appreciated!
PyXtal version is 0.6.1
The text was updated successfully, but these errors were encountered: