Question about ceramic interatomic potentials

[bycco]

1. Are there any other sites can get potentials besides OPENkim and IPR??

2. Ceramic systems such as TaC, hfC, and ZrC do not seem to have much potential. Is there any reason?

[akohlmey]

@bycco

• Are there any other sites can get potentials besides OPENkim and IPR??

The published literature.

@bycco

Ceramic systems such as TaC, hfC, and ZrC do not seem to have much potential. Is there any reason?

I see two: 1) They are not common materials that people are trying to simulate, so there are fewer people interested in parameterizing them, and 2) it is generally much simpler to derive suitable potentials for “soft” materials (metals, polymers, liquids). For those the differences are smaller if your derived potentials are a little bit off since the potentials are not so steep.

[hothello]

For inorganic compounds, I recommend the Database of Published Interatomic Potential Parameters. The potentials are formatted for #gulp, but they are easy to convert.

spoiler

Your compounds are not there :P