Potentials

Collected links and information related to interatomic potentials.

Online repositories for potential files

• NIST: https://www.ctcms.nist.gov/potentials/

• OpenKIM: https://openkim.org/

My work

Machine-learning potentials

• Training data and Gaussian Approximation Potentials (GAPs): https://gitlab.com/acclab/gap-data

• Tabulated GAP (tabGAP): https://gitlab.com/jezper/tabgap

Tersoff-like analytical bond-order potentials

• All my Tersoff potential files are on https://www.ctcms.nist.gov/potentials/

  • Fe, Be-O-H, Fe-O

• "Periodic table of Tersoff potentials" (outdated, last updated 16.10.2017)

• Tersoff vs. Brenner vs. ABOP functions summarised (PDF)