D5.4 – Datasets made available for benchmarking and ML modelling

This report documents the creation of four datasets for modelling and benchmarking computational methods. They are dedicated to further investigations of systems, which have been used for demonstrations in work package (WP) 5, i.e. hydrogen under pressure, protonated water hexamer and molecular interactions in excited-state organic dimers. The datasets have been developed in the groups of Michele Casula (CNRS), Matthias Rupp (LIST), Kasia Pernal (TUL), and Michal Hapka (University of Warsaw). The description of each dataset presented in the report includes a motivation for its creation, a description of computational protocols used to generate data in the set, a description of data included in the set, and a presentation of the data structure.