Description
  These datasets contain structures, with energies and forces obtained from DFT calculations.
  Calculations were performed using Fhiaims (vesion:fhi-aims.171221_1) based on the PBE functional, with 'light' settings. 

Data format
  The datasets are provided in the input.data. The format is used by RuNNer. 
  Each file contains multiple structures. 
  The description of each structure begins with a line containing the keyword 'begin' and ends with a line containing the keyword 'end'.
  Each structure can contain lines starting with the following keywords:
  - lattice [X] [Y] [Y] (one of the three lattice vectors)
  - energy [energy] (total energy of the structure)
  - charge [charge] (total charge of the structure)
  - atom [X] [Y] [Z] [element] [charge] [energy] [Fx] [Fy] [Fz] (position, element, charge and force of each atom. [energy] could be used to define an atomic energy, however this is not used in the datasets and therefore set to 0)

Units
  All quantities are given in atomic units: Bohr for distance, Ha for energy, elemental charge for charges, Ha/Bohr for forces.

Datasets
  Carbon Chain 
    The data was generated from 5000 MD steps at a temperature of 300K with a timestep of 0.5fs of C10H2 and C10H3 respectively. Trajectory obtained from local geometry relaxations were added as well. (10019 structures in total)

  Ag clusters
    The data was generated from 5000 MD steps at a temperature of 300K with a timestep of 0.5fs of Ag3+ and Ag3- respectively. Trajectory obtained from local geometry relaxations were added as well. (11013 structures in total)

  NaCl cluster
    Atom number 1 is randomly displaced along the line passing through its equilibrium position and the equilibrium position of atom number 4. Random Gaussian distributed displacements were added to all atoms positions. Contains 2500 structures of Na9Cl8+ and 2500 of Na8Cl8+. (5000 structures in total) 

  Au-MgO surface
    Contains 2500 structures of an Au2 cluster placed on a doped (with 3 Al atoms) and 2500 structures of the cluster placed on an undoped MgO substrate. 
    In half of the structures the Au2 cluster is in a 'wetting' configuration and in the other half it is in a 'non-wetting' configuration

  Please refer to [1] for more information on the datasets. 

Reference
  [1] Ko, T. W., Finkler, J. A., Goedecker, S., & Behler, J. (2020). A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer. arXiv preprint arXiv:2009.06484.