MD:MedeA 2.2

MedeA software platform (version 2.2)

The MedeA software platform combines experimental structure databases and high performance computational methods with advanced structure building and analysis tools, graphical user interfaces and task automation. MedeA enables materials engineers and scientists to achieve breakthroughs by providing:

	Property prediction where experiments are time consuming, unfeasible, or expensive
	Enhanced interpretation of experiments and resolution of conflicting data
	Better fundamental understanding of materials behavior on the atomic and nano scale

Employing the MedeA platform has proven a successful complementary R&D strategy, facilitating the design and optimization of materials.

Key Features

The MedeA platform provides access to experimental structure and property data, advanced structure building and analysis tools and user-friendly graphical interfaces to computational codes.

Phonon spectra and derived thermodynamic functions for solids,
surfaces, interfaces and molecules

MedeA-Phonon predicts lattice vibrational spectra and thermodynamic functions for a wide range of materials. Example applications areas are:

	Temperature dependence of reaction energies and diffusion barriers
	Solubility
	Phase instabilities and phase transitions
	Free-energy contributions
	Zero point energy
	Vibrational energy and vibrational entropy
	Heat expansion coefficients
	Vibrational spectra (phonons) of solids, surfaces and molecules
	Symmetry analysis at gamma point (IR-, RAMAN active modes)

MedeA-Phonon employs the so-called direct approach, effectively using VASP (Vienna Ab-Initio Simulation Package) to compute forces.

Elastic properties, bulk and shear moduli

MedeA's MT module employs a multidimensional least-square fit method using strain-stress relationships calculated by VASP. MT predicts a range of elastic properties for crystalline materials:

	Strain-stress analysis for arbitrary input symmetries
	Elastic constants and elastic compliance matrix
	Voigt, Reuss and Hill moduli (bulk, shear, Young)
	Velocity of sound and Debye temperature
	Zero-point energy

Thermodynamic properties of solid-gas systems, liquids and liquid-gas phases

MedeA-GIBBS employs state-of-the-art algorithms to predict thermodynamic properties of mixed phases systems. Examples are:

	Adsorption isotherms of gas mixtures in nanoporous materials
	Vapor pressures of pure compounds and mixtures
	Joule-Thomson coefficients,
	Phase behavior under high pressure and temperature

Read more about MedeA-GIBBS

Advanced structure building and symmetry analysis

MedeA includes a range of builders and analysis tools for solids, molecules, surfaces and interfaces.

	Solid builder: Starting from scratch or from experimental structure data, use this module to set up crystalline systems
	Molecular builder: Build molecules from scratch using a fragment library and convert to/combine with periodic structure models
	Surface builder: create surface models simple by defining Miller indices and slab/vacuum thickness
	Interfaces: Search heterogeneous interfaces and grain boundaries using simple geometrical matching criteria
	Supercell builder: Create simple supercells or build general, more complex cells from a chemical unit cell
	Substitutional Search: Configurational search and supercell analysis for substitutional defects/vacancies
	Point defect analysis with integrated convergence tests
	Void and interstitial finder

Access to integrated experimental databases and computational results

MedeA-InfomaticA provides a powerful interface to a range of experimental structure and property data including:

	Inorganic Crystal Structure Database (ICSD)
	NIST Crystal Data (NCD)
	Pauling file, binary edition
	User/project database for computed structure data and comments

Integration of advanced tools and computational codes and automated procedures

The integration of advanced computational codes into the MedeA platform allows for simple setup of complex computational procedures facilitating both in-depth studies and large scale screening.

	Vienna Ab Initio Simulation Package (VASP)
	Phonon
	Gibbs
	ElectrA
	Combi
	Predibond
	Electronic analysis

See the release notes for recent updates and changes.