Data created at the European Commission JRC during the H2020 project on multiscale modeling for fusion and fission materials (M4F), funded from the Euratom research and training programme 2014-2018 un
Accurate prediction of molecular vibrational frequencies is important to identify spectroscopic signatures and reaction thermodynamics. In this work, we develop a method to quantify the uncertainty as
Classical molecular dynamics is a computer simulation technique that is in widespread use across many areas of science, from physics and chemistry to materials, biology, and medicine. The method conti
