Contents

Day 2: Creating and validating EAM, NN and ACE potentials

Contents

Day 2: Creating and validating EAM, NN and ACE potentials #

Tutorial III #

Atomic interactions - from classical to machine learning potentials (background and motivation, short history of interatomic potentials), creating and validating interatomic potentials (application range, validation tests, active learning)
Ralf Drautz (RUB Bochum)

Tutorial IV #

Three classes of interatomic potentials and their parameterization (EAM - atomicrex, NNP-runner and ACE-pacemaker)
Niklas Leimeroth (TU Darmstadt), Alexander Knoll (Georg-August-Universität Göttingen), Moritz Schäfer (Georg-August-Universität Göttingen), Yury Lysogorskiy (RUB Bochum)

Hands-on: Fitting three classes of interatomic potentials and their parameterization #

Creating and validating EAM (atomicrex), NNP (runner) and ACE (pacemaker)
Niklas Leimeroth (TU Darmstadt), Alexander Knoll (Georg-August-Universität Göttingen), Moritz Schäfer (Georg-August-Universität Göttingen), Yury Lysogorskiy (RUB Bochum)

Hands-on: Validation of interatomic potentials #

Minaam Qamar (RUB Bochum)