GAP models and databases

We collect links to published GAP models and their fitting databases.

GAP models

System

Reference

Comments

Li @ C

S. Fujikake et al. J. Chem. Phys. 148, 241714 (2018)

The Li-C interaction potential is to be added onto a carbon potential that is not included

aC

V. Deringer and G. Csanyi Phys. Rev. B 95, 094203 (2017)

Potential for amorphous carbon - not particularly accurate for crystals, and does not include any vdW interaction

Si

A. P. Bartok et al. Physical Review X, 8(4), 1939 (2018)

A general purpose Si potential

Ge2Sb2Te5

F. Mocanu et al. J. Phys. Chem. B 122, 38, 8998-9006 (2018)

trained mostly for crystal and amorphous, with some liquid

HfO2

G. Sivaraman et al. Phys. Rev. Lett. 126, 156002 (2021)

LiCl

Sivaraman et al. J. Phys. Chem. Lett. 2021, 12, 4278−4285

LiCl-KCl

Jicheng Guo et al. Phys. Rev. B 106, 014209 (2022)

C

Rowe et al. J. Chem. Phys. 153, 034702 (2020)

An updated version of the C potential, fitted to the optB88vdW functional

Si:H

Unruh et al. Phys. Rev. Materials 6, 065603 (2022)

Includes a lot of the general Si potential plus interaction with H