CRS4 has provided a significant contribution to the advancement of the state of the art in the field of prediction of physico-chemical properties and crystal structures by means of data mining tools.
In particular, in 2018 it was demonstrated that a force field derived from the analysis of available experimental data reaches levels of accuracy in the calculation of Gibbs energy higher than other approaches and allows, at the same time, the estimation of sublimation energy, the prediction of crystal structure and the possibility of engineering them also taking into account the operating conditions.
In the image: a typical representation of the crystallographic structure of the system under study.
