COMPUTATIONAL MATERIALS GROUP

The training phase is followed by the output phase. Here, additional properties can be calculated that were not included during training. This allows a convenient separation of the available data into a training set and a validation set. The latter set of properties enables one to assess the predictive capability of a model... A degree of freedom (DOF) describes an aspect of a potential or a structure that can be continuously varied. Note that a DOF of a potential is varied during the training process to minimize the objective function, while a DOF of an atomic structure is varied to relax the structure, i.e. to minimize its potential energy. There are different classes of DOFs: In the most simple case, a DOF is a scalar variable that describes a single parameter, e.g. the \(\sigma\) parameter of the Lennard-Jones potential or the lattice parameter of a cubic lattice. Furthermore, multi-dimensional DOFs exist that control more complex parameters, e.g. the atomic positions of a..

Also known as: Alexander Stukowski and Paul Erhart

Primary location: Chalmers Sweden