MedeA products integrate world-class simulation engines with elaborated property prediction modules, experimental databases, structure builders, and analysis tools together in one user-friendly environment.


The MedeA Environment's layered architecture connects your workflows with modern computing environments to create a highly productive environment that grows with your needs. Add computation engines, databases, and CPUs as you expand your capabilities. All without changing how you work.


MedeA supports chemical, metallurgical, electronic, polymeric, and materials science research applications.


Materials Design, Inc. maintains close relationships with scientists in academic, government, and industrial settings. We understand the latest challenges and the newest computational techniques. The MedeA Environment brings those developments to you seamlessly.

MedeA Environment

The MedeA Environment modeling suite enables professional, day-to-day deployment of atomic-scale and nano-scale computations for materials engineering, materials optimization and materials discovery. The MedeA Environment offers world-class simulation engines integrated with elaborated property prediction modules, experimental databases, structure builders and analysis tools, all together in one user-friendly environment.


Structure data and property data, both experimental and computed, provide vital information for materials formulation, preparation, characterization and lifetime performance. A common starting point for atomistic simulations is information about type and structure of a material. Often, this data is obtained from spectroscopic measurements such as x-ray powder diffraction or neutron diffraction. With the MedeA Environment, the setup of atomistic models is straightforward and intuitive, as you can directly access experimental structure data gathered over the last few decades.


The MedeA Environment offers a rich set of builders for many types of systems and applications. Use MedeA Builders for constructing atomic-scale models of hard, soft or fluid materials, crystalline or amorphous materials, bulk systems, surfaces or defect structures, and for molecules, nanostructures or adsorbates.

Compute Engines

To predict atomistically the properties of materials it is necessary to know the energies and forces between the atoms in the model system. These are provided in the MedeA Environment, at various levels of theory, by the Engines Module. The selection of an appropriate engine depends upon the type of material to be simulated and the number of atoms to be included in the model.


While forcefield-based calculations can really produce the results that you need, forcefields themselves can be really painful. No longer! Our Forcefield Module provides state-of-the art forcefields along with the support and tools that you need to make them work for you, rather than the other way around.

Property Modules

A number of modules are available to facilitate sophisticated modeling, analysis, and property prediction for specific materials. These work in conjunction with one or more of the Compute Engines (VASP, Gaussian, MOPAC, GIBBS and LAMMPS).

Analysis Tools

A comprehensive set of analysis tools are part of MedeA.

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High Throughput

High throughput (HT) calculations are an essential part of today’s materials modeling practice. With the modules HT-Launchpad and HT-Descriptors, the MedeA Environment offers unique, powerful, yet very easy to use tools to accomplish these modeling tasks. The HT modules of MedeA enable you to generate large and consistent sets of computed data and to create descriptors combining experimental and computed properties to screen, understand, and optimize materials, thus creating the input for machine learning procedures.

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MedeA Instrument

The MedeA Instrument is a powerful, integrated platform for atomistic simulation. State-of-the-art hardware and design bring affordable, high-performance computing out of the data center and into your office. The MedeA Environment is installed and tested with the modules you need ready to go.

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