is an option for Molecule and related functions that specifies the three-dimensional coordinates of the atoms.


  • The following settings for AtomCoordinates can be used:
  • Automaticautomatically compute atom coordinates
    {pt1,pt2,}place atom ai at pti etc.
    QuantityArray[]place the atoms according to the input array
  • The pti are assumed to be in "Angstroms" unless given as explicit Quantity objects.
  • With the setting AtomCoordinates->{pt1,pt2,}, the atoms {a1,a2,} are given in the order returned by AtomList.


Basic Examples  (2)

By default, atom coordinates are computed automatically:

Get the coordinates using the "AtomCoordinates" property:

Create a molecule with manually specified coordinates:

The coordinates are normalized to return a QuantityArray:

Introduced in 2019