NEP models for PTAF including PES and dipole

<p>(This version is identical to the previous version 10.5281/zenodo.10255268 with the only change that the nep.txt files are added separately to provide easier interfacing with parsing scripts.)</p> <p>NEP models used in https://doi.org/10.48550/arXiv.2311.09739 and https://doi.org/10.48550/arXiv.2312.05233.</p> <p>The DFT data is obtained using the ASE ORCA interface with the following parameters:</p> <p>calc = ORCA(label='orcacalc', maxiter=500, charge=-1, mult=1, orcasimpleinput='PBE def2-TZVP TIGHTSCF engrad')</p> <p>train.xyz collects the relevant structures with associated information to train the NEP models on.</p> <p>pes.zip and dipole.zip include inputs (nep.in), final NEP models (nep.txt), as well as loss and scatter plots.</p>