Modeling and Analysis

MedeA provides a range of tools to build and manipulate solid state structures. From experimental data for bulk systems and supercells to defect structures, surfaces can be built with great ease.

Structures

Starting from experimental structures or stored models saves time and avoids frustration.
MedeA's file format keeps all essential information in one model: magnetic structures, constraints for optimization, selected force-fields.

Modifications

Undo and Duplicate Structure allow for exploring new systems without fear.

Analysis

Interactive display of band Structures, densities of states, vibrational spectra allows to measure properties in the graph and pinpoint effects down to their atomic origin.

Find Empty Space

Find Empty Space places non-overlapping spheres in the center of Voronoi cells.

The resulting complete list of interstitial sites is a crucial ingredient for diffusion studies or reactions in porous systems.

Molecular Builder

Molecular Builder offers an intuitive user interface to create molecules and place them on surfaces.
Switch seamlessly between 3D periodic and aperiodic structures.

Substitutional Search

Substitutional Search takes a structure and searches all symmetrically different systems by replacing more and more atoms of type A with type B.

Search results are classified and presented in a table for quick access to visualization and start of new calculations.

Surface Builder

Create surfaces based on crystallographic planes respecting stoichiometry:
Surface Builder constructs 2D/3D periodic slab models for VASP or other calculations.
Interactive sliders allow to modify the surface termination.

MedeA analyses symmetry and allows to choose fast optimization with symmetry constraints, as well as unrestricted optimization for surface reconstructions.

Interface Builder

Search for optimal matches between two interfaces by exhaustive geometric searches: Interface Builder constructs 3D periodic models for VASP or other calculations.

Transition State Search

Determines the structure and transition state energy in chemical reactions such as the dissociation of a molecule on a surface, location and barrier height in a diffusion process.

Combine with Phonon module to compute reaction and jump rates as a function of temperature.

Efficient Parallelization:

  • Individual images and whole chain make use of dynamical parallelization of JobServer