Table 1 Parameter settings

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

Setting

\(n_{c}^{hs}\)

\(n_{c_{sub}}^{hs}\)

\(n_{q_{low,1}}^{3D}\)

\(n_{q_{0,1}}^{3D}\)

\(n_{ui}^{3D}\)

BEACON

0

0

0

0

700

4D

100

5

0

0

200

ICE

0

0

0

500

200

Ghost

0

0

400

100

200

ICE+Ghost

0

0

400

100

200

ICE+4D

100

5

0

100

100

Ghost+4D

100

5

0

100

100

ICE+Ghost+4D

100

5

0

100

100

Dual-atom catalysts

0

0

0

500

200

  1. The parameters used for the eight different relaxation settings used in this work. “4D” refer to hyperspatial optimization (applicable also to more than four dimensions), “ICE” refer to interpolation of chemical elements, and “Ghost” refer to optimization of existence. A plus sign between these labels indicates them being used in combination while “BEACON” is the standard setting without hyperspatial and elemental coordinates.