Downloadable data description

The data downloadable for each data set comprise:

  • Geometries of all the systems in the .xyz format, with additional information provided in the header of the .xyz file: definition of the monomers in the dimer, their charges, and the benchmark interaction energy.
  • Table (tab-separated text file) of the benchmark interaction energies.
  • Table (tab-separated text file) of the interaction energy components used to construct the benchmark and of some additional calculations used in the paper.
  • Table (tab-separated text file) of metadata characterizing the systems – their assignment to groups, predefined subsets etc.

Automating the calculations using the Cuby framework

Calculations on the data sets listed here can be automated using the Cuby framework. Data set definition files with all the data and metadata are bundled with the framework, and a single input file defining the calculation (which is then executed by interfaced external programs) is all what is needed to calculate a whole data set and process the results.