Skip to content

gallo-marinero/structdiff

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

12 Commits
 
 
 
 
 
 
 
 

Repository files navigation

structdiff

Find too distorted structures after geometry optimization with VASP

Calculates:

  • Steinhardt Order Parameters (averaged or not)
    • System-wide normalization (order option) is evaluated too
  • Minkowski Structure Metrics (Steinhardt with weighted option enabled and Voronoi neighbours)

About

Find too distorted structures after optimization

Resources

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Languages