The Non-Covalent Interactions Atlas project aims to map a wide range of non-covalent interactions with a new generation data sets of benchmark interaction energies computed using advanced quantum-chemical methods. These data sets will be an order of magnitude larger than the previous state of the art while providing a true gold standard benchmark results. Separate data sets will focus on specific classes of non-covalent interactions in a defined part of the chemical space.

The data sets are available for download in a form that is as easy to use as possible – details can be found here. To simplify the use of the data sets even more, they are distributed as a part of the Cuby framework which allows automating the calculations of a whole data set.

The first two data sets available cover hydrogen bonding in the HCNO chemical space. Several more data sets are in preparation and will be published in 2020.

HB375x10 - Hydrogen bonding in organic molecules