Units about n2p2 HOT 1 CLOSED

Hi Johannes,

sorry for the late reply..

There are no specific units assumed by any of the tools, i.e. whatever unit system you use for training, will determine which units are later required for prediction. For example, if you used Angstrom/eV for lengths/energies during training you need to stick to these units later on. I added some information about this topic to the documentation, see here:

https://compphysvienna.github.io/n2p2/Topics/units.html

If your question refers to the existing potentials given in the examples/potentials directory, the unit systems used during training are:

• H2O_*: Bohr / Hartree
• CuS2_PBE : Angstrom / eV

Hope this helps a bit..

All the best,

Andi

from n2p2.