This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• input.xml: i-pi input to run basic MD (https://github.com/cosmo-epfl/i-pi)
• pbe.cp2k: example PBE input for DFT calculations (https://www.cp2k.org/)
• pbe0.cp2k: exemple PBE0 input for DFT calculations (https://www.cp2k.org/)
• dftb_in.hsd: example DFTB+ input for DFTB calculations (https://www.dftbplus.org/)
• input.nn: example input.nn input to train and use a neural network for force and energy predictions (https://github.com/CompPhysVienna/n2p2)
• lmp1.in: example LAMMPS input for MD calculations via i-pi and using neural network potentials (https://lammps.sandia.gov/)