Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

[ENHANCEMENT] Statistical analysis of structural parameters #639

Open
sanghamitra-mukhopadhyay opened this issue Jan 20, 2025 · 0 comments
Labels
enhancement New feature or request

Comments

@sanghamitra-mukhopadhyay
Copy link
Collaborator

It would be good to have some statistical analysis, such as distributions of structural parameters, which MDANSE already calculates be available as data file and workspace for plotting against parameter values.

These parameters will may be

  1. interatomic distances, such as H-O, Si-Si, or Si-O etc
  2. interatomic angles, such as Si-O-Si, O-H-O etc.
  3. dihedral angles, such as H-O-H-O etc
  4. coordination numbers, such as 2-coordinates Si, three coordinated Si etc.

Following papers can be consulted. Input files will be available.

AIP Conf. Proc. 1969, 030001 (2018)
Phys Rev. B 71, 235204 (2005)

@sanghamitra-mukhopadhyay sanghamitra-mukhopadhyay added the enhancement New feature or request label Jan 20, 2025
@sanghamitra-mukhopadhyay sanghamitra-mukhopadhyay changed the title [ENHANCEMENT] [ENHANCEMENT] Statistical analysis of structural parameters Jan 20, 2025
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
enhancement New feature or request
Projects
None yet
Development

No branches or pull requests

1 participant