Skip to content

ComPlat/Ants

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

41 Commits
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

The goal of Ants is to enable global geometry optimization for accurate property prediction of molecular systems. It combines particle swarm optimization (PSO) with XTB energy evaluations to explore the conformational space and identify global minimum structures. These optimized low-energy geometries provide a reliable foundation for theoretical studies of both novel and established compounds.

About

No description, website, or topics provided.

Resources

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Contributors 2

  •  
  •