Fingerprinting Method

How the method works?

Here are some slides from the CECAM Lugano workshop that explain the main idea behind the fingerprinting method.

Besides solving the USPEX results structure duplication (also know as structure cancer), we obtained other results. As we said, some of the results show unexpected correlations that deserve an in-depth examination as you see below.

Basic idea of the fingerprint method
Fingerprint computed form interatomic distances
More advanced methods to compute fingerprints
The currently used method

Using tools from a different domain

After using fingerprinting to speedup removal of identical structures from the output of USPEX runs, we found that we can use the transformation from the crystal structures space to the fingerprint space to make possible the use of tools from a different domain to understand those collection of structures.

Final goal of the method