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

• 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/)
• input.data.direct.gz: Dataset for learning DFT energies and forces (input.data format as used in N2P2)
• input.data.delta.gz: Dataset for learning DFTB-baselined energies and forces (input.data format as used in N2P2)
• direct.tar.gz: nn weights for direct predictions of forces and energies
• delta.tar.gz: nn weights for DFTB-baselined predictions of forces and energies
• README.txt: README
• link-to-dftb-params.txt: link to download the dftb parameters utilised in the dftb calculation
• init.xyz: example initial structure in xyz format
• initial.data: example initial structure in lammps format
• init.gen: example initial structure in dftb format
• lmp1d.in: example LAMMPS input for MD calculations via i-pi and using neural network potentials (https://lammps.sandia.gov/)
• lmp5.in: example LAMMPS input for MD calculations via i-pi and using neural network potentials (https://lammps.sandia.gov/)
• lmp4.in: example LAMMPS input for MD calculations via i-pi and using neural network potentials (https://lammps.sandia.gov/)
• lmp3.in: example LAMMPS input for MD calculations via i-pi and using neural network potentials (https://lammps.sandia.gov/)
• lmp2.in: example LAMMPS input for MD calculations via i-pi and using neural network potentials (https://lammps.sandia.gov/)
• input.xml: i-pi input to run basic MD (https://github.com/cosmo-epfl/i-pi)