Potentials

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This page links the latest versions of the available potentials generated by the TurboGAP team. This is the only source for "official" potentials. Other potentials may have been created by third parties which are just as good or even better than these, but those are not listed here. The TurboGAP team will answer questions and offer limited support only for the potentials listed in this page.

These potentials are provided in the hope that they will be useful to the community, but with no warranty of any kind whatsoever. Ultimately, it is the user's entire responsibility to test the reliability of the potentials for their particular problem.

These potentials can be used with QUIP/GAP or with TurboGAP. They can also be used with LAMMPS via the QUIP/LAMMPS interface (possibly with some functionality restrictions, e.g., van der Waals corrections).

How to cite a potential

Each potential is listed below with a Zenodo badge that links to that potential's page on the Zenodo repository. When citing a potential, you should provide a reference to the Zenodo DOI and a regular reference to the article where that potential is introduced "scientifically". The reference journal article will be listed below and in the Zenodo page for the potential.

Available potentials

There are many potentials under active development in our group that are not listed below (marked in italics). They will appear here as they get published. Feel free to contact the TurboGAP team to enquire about them.

Click on a chemical element to be redirected to the list of available potentials containing that element (it includes multispecies potentials).
H He
Li Be B C N O F Ne
Na Mg Al Si P S Cl Ar
K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
Cs Ba Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
Fr Ra Rf Db Sg Bh Hs Mt Ds Rg Cn Nh Fl Mc Lv Ts Og
La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr

Carbon


Elemental

Gold


Elemental

Silicon


Elemental

  • Silicon (general purpose): DOI