Fig. 1: Illustration of the coordinate representation for the system Al2Cu2Ag3Au2Ni2PdPt with different numbers of ICE-groups and ghost atoms. | npj Computational Materials

Fig. 1: Illustration of the coordinate representation for the system Al2Cu2Ag3Au2Ni2PdPt with different numbers of ICE-groups and ghost atoms.

From: Global atomic structure optimization through machine-learning-enabled barrier circumvention in extra dimensions

Fig. 1

The first yellow-green block illustrates the usual three-dimensional coordinates, while the second red-blue block represents the extra 4th and 5th dimensions. The elemental coordinates are represented by the third block. a The elemental coordinates are all 0 and 1, so there are no ICE-groups or ghost atoms. b The elements (Al, Cu, Ag) and (Au, Ni) constitute two separate ICE-groups of fractional elements, while Pd and Pt are not part of any ICE-group. c There is no interpolation between chemical elements, but five ghost atoms have been added: two Al atoms, two Cu atoms, and one Pd atom. d There are two ICE-groups. The (Al, Cu, Ag) ICE-group has four ghost atoms, while the (Au, Ni) ICE-group has no ghost atoms. Pd has a single ghost atom, but is not in an ICE-group.

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