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grimme-lab / dxtb

Efficient And Fully Differentiable Extended Tight-Binding
https://dxtb.readthedocs.io
Apache License 2.0
71 stars 11 forks source link

Units of positions and energy #167

Closed njzjz closed 2 months ago

njzjz commented 2 months ago

Hi, I am wondering what the units of positions and energy are. I don't find such information either in README or in the documentation.

marvinfriede commented 2 months ago

Everything is in atomic units. I will add this information to the docs. Thanks for the hint.

In case you are working with coordinate files, there are also reader functions. See this example from the repo or these examples.

marvinfriede commented 2 months ago

If you need to convert units, we have some basic tools in the tad_mctc dependency. You can use it like this:

from tad_mctc import units

onebohr = 1
print(f"{onebohr} bohr is equal to {onebohr*units.AU2AA} Angstrom.")