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.

Original vs. GitHub download

Each data set is available in two versions:

  • The original version was packaged when the data set was published and has not been updated since.
  • The GitHub download points to up to date package hosted on GitHub. The data themselves (geometries and the results computed on them) stay the same, but the organization of the data set (e.g. individual file names) may have changed, and additional data or metadata may have been added. The purpose of these updates is mainly keeping the data compatible across all the NCIA data sets.

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.