# script.py: code and examples

The file 'script.py' contains code relevant to the paper and some examples.

The only dependency is the package average-minimum-distance, which should install all required packages:

"pip install average-minimum-distance"

Running script.py should print 
    1) the first 10 values of the PDD (h=2) of a cubic lattice,
    2) the distance between cubic and hexagonal lattices by PDD,
    3) the distance between Pauling's homometric structures (Example 4.3) by PDD for h=1, h=2, h=3.

The exact expected output of script.py is:
"
Cubic lattice PDD, h=2, k=5:  [[1.         1.13807119 1.13807119 1.13807119 1.13807119]]
Distance between cubic and hexagonal lattices by PDD, h=2, k=100:  0.19526214
Distance between Pauling's homometric structures by PDD, k=100:
h = 1: distance = 0.0
h = 2: distance = 0.01406611
h = 3: distance = 0.0064352
""

# data: tables of duplicates and matches

The directory "database_duplicate_tables" contains lists of pairs of duplicates found
within 5 databases. "database_match_tables" contains pairs of matches found between 
the 5 databases; if a pair of databases is not present there were no matches between them.
"100_closest_pairs_PDD2" contains the closest 100 pairs from the tables in
"database_duplicate_tables", with an additional column of distances EMD on PDD^2
between crystals. 