XtalComp: Compare crystal structures
Notes:
-
The POSCAR format is specified here.
-
Each structure must have the same number of atoms, and the
order of the atom type counts (line 6) must be the same in each
POSCAR.
About:
XtalComp is an algorithm developed
by David C. Lonie for the
genetic
algorithm XtalOpt.
It will determine if two crystal structure descriptions refer to the
same underlying structure, despite choice of unit cell vectors,
rotations, reflections, translations, and numerical
noise. The source code is available under
the "New" BSD
open source license
from our Github
repository. The algorithm has
been fully
described in an academic journal
(free preprint).
Example:
Try the following two POSCAR files for an example.
Example POSCAR 1:
Title
1
3.16227766 0.00000000 0.00000000
-0.94868330 4.13521463 0.00000000
-0.94868330 -0.21764288 4.12948321
2 1 1
Direct
0.44484437 0.39707990 0.29516526
0.94291143 0.39851556 0.79211122
0.44696910 0.89705880 0.79428583
0.94477875 0.39618846 0.29352825
Example POSCAR 2:
Title
1
6.00000000 0.00000000 0.00000000
1.00000000 3.00000000 0.00000000
2.00000000 -3.00000000 3.00000000
2 1 1
Direct
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.50000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000