Pattern Library

Given a local atomic environment, a unique CNA pattern can be generated. To efficiently identify these CNA pattern, we make use of a so-called pattern library. The purpose of this pattern library is two-fold. First, it allows us to add a human-readable label to each CNA pattern. Second, we can assign colors to these CNA patterns which can be used for visualization purposes.

The pattern library is encoded as a JSON file. Its structure is as follows:

{
 "patterns":
 {
    "unknown":
    {
       "label": "Unknown",
       "fingerprint": "",
       "color": "7b7b7b"
    },
    "fcc_bulk":
    {
       "label": "FCC bulk",
       "fingerprint": "12(4,2,1)",
       "color": "0b3d05",
       "file": "fcc.am"
    },
    "fcc111":
    {
       "label": "FCC(111)",
       "fingerprint": "3(4,2,1)6(3,1,1)",
       "color": "49ade1",
       "file": "fcc111.am"
    },
    "fcc100":
    {
       "label": "FCC(100)",
       "fingerprint": "4(4,2,1)4(2,1,1)",
       "color": "2f8323"
    }
  }
}

For each type of CNA pattern, a short-hand label is used that represents the CNA item. For example, in the above snippet the labels fcc_bulk, fcc111, and fcc100 are used to represent the items. In turn, for each item a label, a fingerprint, a color and potentially file can be specified.

• label

  A human-readable descriptive label.

• fingerprint

  The CNA pattern.

• color

  The color to be used when rendering the atom.

• file

  A file containing the adjacency matrix. This is an optional argument.