Property Packages
Whether you are working on an in-depth study or a large scale screening, MedeA integrates the advanced computational codes you need. The result is a simple set up for complex computational procedures.
Medea takes care of setting up the required series of structures and parameters to get to materials properties. The JobServer guarantees that results are stored safely. Intelligent Restart features avoid wasting time by only redoing missing steps, due to rare hardware or network failures.
Efficient parsing and data gathering results in concise results in appropriate units.
Compare structures with their heat of formation in kJ/mol, instead of converting between Hartree, eV and Rydberg, getting lost between primitive cells and supercells.
Mechanical/Thermal Properties
The MT module enables the efficient calculation of the elastic coefficients and related properties of a material, which is represented in a periodic model.
Phonon
The Phonon module computes temperature- dependent vibrational properties of solids, surfaces, interfaces, molecules and clusters represented in a periodic model.
Electronic Analysis (Fermi)
The Electronic Analysis (Fermi) module enables the calculation of the Fermi surface and its 3D rendering as well as properties related to the electronic structure of a solid.
Combinatorial Spreadsheet
Starting from a parent structure this module generates a combinatorial set of different structures, enters them into a MedeA spreadsheet and then allows the calculation of properties such as a binding energy or magnetic moments. The Combi module is a very convenient tool to organize large sets of similar calculations for exhaustive explorations (“grid searches”) in a design space.
Predibond™
The result of a collaborative effort between the French Petroleum Institute and Materials Design: It uses a patented approach to screen and rank a range of materials according to their binding strength with specific target atoms.
