It is increasingly common that atomistic simulations such as molecular dynamics or structural relaxation are used as engines that drive more complex simulation tasks, for example, the computation of phase diagrams or the search for novel materials with specific properties, etc.
The workflow along the simulation chain then becomes an integral part of research and for transparent and reproducible results or for transferring to other materials systems it is essential that the workflow along the simulation chain is well documented.
At this workshop leading international researchers will give an introduction to simulations and workflows that they use in their research. In the afternoons hands-on tutorials using pyiron will enable the participants to set up their own simulation tasks and workflows.
EXAALT: An integrated task-management infrastructure for the exascale era
Frameworks for testing the accuracy and transferability of complex interatomic potentials
Materials design based on efficient sampling of high dimensional chemical and thermodynamic configuration spaces
Towards thermodynamically consistent potentials for structurally complex multicomponent systems
A comparison of the structural resolution of common fingerprints
Force fields from first principles
A fourth-generation high-dimensional neural network potential including non-local charge transfer
Atomic cluster expansion for accurate and transferable interatomic potentials
Machine learning interatomic potentials for inorganic materials chemistry
Making machine-learning potentials compatible with workflows for atomistic simulations
Representation of atomic properties: mathematical aspects
Finding and sharing atomistic materials data and software with the NIST Materials Resource Registry
OpenKIM as an enabling infrastructure for atomistic workflows
pyiron – an integrated development environment for ab initio thermodynamics
Data-driven platform for interatomic potentials development and validation
Virtual oxides as a test bed for DFT methods and codes
Technische Universität Darmstadt, Darmstadt, Germany
National Institute of Standards and Technology, Gaithersburg, MD, USA
Georg-August-University Göttingen, Göttingen, Germany
Ghent University, Zwijnaarde, Belgium
University of Cambridge
University of Oxford, Oxford, UK
ICAMS, Ruhr-Universität Bochum, Bochum, Germany
Universität Basel, Basel, Switzerland
Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany
University of Warwick, Coventry, UK
ICAMS, Ruhr-Universität Bochum, Bochum, Germany
Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany
University of British Columbia, Canada
LOS ALAMOS NATIONAL LABORATORY, Los Alamos, USA
Skoltech, Russian Federation
University of Minnesota, Minneapolis, USA
Department of Atomistic Modelling and Simulation.
Yury Lysogorskiy
ICAMS - Ruhr-Universität BochumDepartment of Atomistic Modelling and Simulation.
Ralf Drautz
ICAMS - Ruhr-Universität BochumDepartment of Computational Materials Design.
Sudarsan Surendralal
Max-Planck-Institut für Eisenforschung GmbH, DüsseldorfDepartment of Computational Materials Design.
Jan Janssen
Max-Planck-Institut für Eisenforschung GmbH, DüsseldorfDepartment of Computational Materials Design.
Jörg Neugebauer
Max-Planck-Institut für Eisenforschung GmbH, DüsseldorfRegistration is closed!