# DPD3

> [!IMPORTANT]
> It is more efficient to train a model using plain DFT calculations without the dispersion correction, and add the dispersion correction during the simulation via the LAMMPS [`pair_style dispersion/d3` command](https://docs.lammps.org/pair_dispersion_d3.html#pair-style-dispersion-d3-command).
> Training against data with dispersion directly is discouraged.

`dftd3.txt` tabulates D3 dispersion for each pair of types (O-O, O-H, H-H).
It can be generated by [simple-dftd3](https://github.com/dftd3/simple-dftd3).

## Note

As an example, it cannot be used in production:

- For small file sizes in the repository, the distance interval in the tabulation is only 0.1.
- The example training data does not contain dispersion interaction.
