https://github.com/radi0sus/xyzalign
Align atomic coordinates in xyz files. Align one or more atoms to x-, y- and z-axes. Set origin to a selected atom or a centroid of selected atoms. Rotate atomic coordinates about arbitrary angles. Translate atomic coordinates.
https://github.com/radi0sus/xyzalign
3d-coordinate align computational-chemistry coordinates coordination-chemistry dft inorganic-chemistry molecule molecules orca orca-quantum-chemistry orientation rotate rotation rotation-matrix translate translation xyz xyz-files xyz-reader
Last synced: 3 months ago
JSON representation
Align atomic coordinates in xyz files. Align one or more atoms to x-, y- and z-axes. Set origin to a selected atom or a centroid of selected atoms. Rotate atomic coordinates about arbitrary angles. Translate atomic coordinates.
- Host: GitHub
- URL: https://github.com/radi0sus/xyzalign
- Owner: radi0sus
- License: bsd-3-clause
- Created: 2022-05-28T17:16:24.000Z (almost 3 years ago)
- Default Branch: main
- Last Pushed: 2024-10-20T05:56:54.000Z (7 months ago)
- Last Synced: 2024-12-05T16:13:12.089Z (5 months ago)
- Topics: 3d-coordinate, align, computational-chemistry, coordinates, coordination-chemistry, dft, inorganic-chemistry, molecule, molecules, orca, orca-quantum-chemistry, orientation, rotate, rotation, rotation-matrix, translate, translation, xyz, xyz-files, xyz-reader
- Language: Python
- Homepage:
- Size: 9.88 MB
- Stars: 5
- Watchers: 2
- Forks: 2
- Open Issues: 0