NEP models for PTAF including PES and dipole

NEP models used in https://doi.org/10.48550/arXiv.2311.09739 and https://doi.org/10.48550/arXiv.2312.05233.

The DFT data is obtained using the ASE ORCA interface with the following parameters:

calc = ORCA(label='orcacalc', maxiter=500, charge=-1, mult=1, orcasimpleinput='PBE def2-TZVP TIGHTSCF engrad')

train.xyz collects the relevant structures with associated information to train the NEP models on.

pes.zip and dipole.zip include inputs (nep.in), final NEP models (nep.txt), as well as loss and scatter plots.