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.
translation
dft
molecule
computational-chemistry
rotate
translate
orientation
orca
molecules
coordinates
rotation
xyz
xyz-reader
align
xyz-files
rotation-matrix
3d-coordinate
orca-quantum-chemistry
inorganic-chemistry
coordination-chemistry
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Updated
Oct 20, 2024 - Python