Skip to content

ElenaKusevska/Boron_clusters_global_opt

Repository files navigation

coordinates_on_a_grid

This is the first larger project that I ever worked on for myself :) I had a lot of fun with it :) Looking at it now, there are some things that I would do differently. But still. It runs for a few minutes, and it generates several hundred random initial structures. The resulting structures are good input structures for searching the potential energy surface of small clusters. When used as initial strutures for geometry optimization, the global minimum is always identified (or at least what seemed to be the lowest energy known minimum for the structures that I was working with).

About

Algorithm for global optimization of small boron clusters

Resources

License

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published