Skip to content

Initial version of RMSD tool

Latest
Latest
Compare
Choose a tag to compare
@awvwgk awvwgk released this 17 Jan 14:50
· 4 commits to main since this release
v0.1.1
7fa9045
This commit was created on github.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Learn about vigilant mode.

Initial version of structure comparison tool.

  • Support all input formats of the MCTC-IO library
  • Structure comparison by RMSD between multiple input files
  • Customizable filter input in mctc.toml configuration file
  • Customizable output units (Bohr or Ångström)
Assets 4
Loading