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MM: Fachverband Metall- und Materialphysik

MM 59: Computational Materials Modelling - Potentials

MM 59.1: Vortrag

Donnerstag, 19. März 2020, 15:45–16:00, IFW A

A platform for the validation of interatomic potentials — •Yury Lysogorskiy, Thomas Hammerschmidt, and Ralf Drautz — AMS, ICAMS, Ruhr University Bochum, Bochum, Germany

Interatomic potentials (IPs) are widely used in computational materials science, in particular for simulations that are too computationally expensive for density functional theory (DFT). A large number of IPs is available for a wide range of chemical elements and their mixtures. Most IPs have a limited application range and often there is very limited information available regarding their performance for specific simulations. We performed extensive tests for the majority of the available potentials from the OpenKIM and NIST repositories as well as from other sources. In this talk we present the online platform atomistictools.org for the validation of IPs. The platform offers efficient visualization of various tests and ranking of the IPs. Predictions of the IPs are compared to reference data (DFT and experiment, if available). The platform further provides direct access to the tests, reference data and protocols in order to that potential developers can integrate this into their workflow for parameterizing novel potentials.