Initial results

The problem that triggered the development of CrystalFp has been solved, and the library has been integrated inside USPEX to remove identical structures at each iteration, increasing the genetic diversity of the population and, thus, increasing the chances to discover interesting structures.

Besides this achievement, the initial results of the CrystalFp project could be summarized as:

  • New understanding of the energy landscape
  • Definition of useful quantities
  • Discovery of correlations between distance, energy and other quantities

Next steps

Now we are trying to gain better understanding of the crystal structure sets. It is a very exploratory project, we don't know exactly what will be found. And this has interesting implications on the project development methodology.