Archive for January 1st, 2022

Quantum chemistry interoperability (library): another step towards FAIR data.

Saturday, January 1st, 2022

To be FAIR, data has to be not only Findable and Accessible, but straightforwardly Interoperable. One of the best examples of interoperability in chemistry comes from the domain of quantum chemistry. This strives to describe a molecule by its electron density distribution, from which many interesting properties can then be computed. The process is split into two parts: