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).
-
Notifications
You must be signed in to change notification settings - Fork 0
Algorithm for global optimization of small boron clusters
License
ElenaKusevska/Boron_clusters_global_opt
Folders and files
Name | Name | Last commit message | Last commit date | |
---|---|---|---|---|
Repository files navigation
About
Algorithm for global optimization of small boron clusters
Resources
License
Stars
Watchers
Forks
Releases
No releases published
Packages 0
No packages published