Experimental and structure data, building

InfoMaticA - A powerful interface for search and retrieval of experimental structures, property data and computed results.

Builders- Graphical tools and symmetry analysis to help building solids and point defects structures, surfaces, interfaces and molecules.

Interface Search - Finds heterogeneous interfaces and grain boundaries based on structural matching criteria. Allows for easy structure search, building and visualization.

First-principles codes

MedeA-VASP - The Vienna Ab-Initio Simulation Package. A leading first-principle density functional code to determine a wide range of materials properties.

MedeA-ElectrA - A fast electronic structure code. For high-speed computation of electronic bands structures and optical properties.

Thermodynamics and mechanical properties

MT - Automated prediction of mechanical and thermal properties for crystalline systems, based on stress-strain analysis.

MedeA-Phonon - Prediction of lattice vibrational spectra and thermodynamic functions for crystals and molecules, point defects, surfaces and interfaces.

MedeA-GIBBS - Computational prediction of thermodynamic properties for gases, gas/solid systems, liquids, liquid/liquid and liquid/gas systems.

Combinatorial chemistry and task automation

PrediBond^TM - Combinatorial prediction of catalytic activities using bond-strength criteria.

Automatic convergence - Select a property to converge to a preset convergence threshold.

Combi - A spreadsheet approach to computational task management and combinatorial structure building.