Comprehensive capabilities for quantum atomistic simulations
Supported systems
-
Molecular Systems
-
Periodic systems
-
Interfaces
-
Defects
-
Chemical Reactions
-
Surfaces and Surface Chemistry
Simulation methods
-
Single-point Energies and Structure optimization
-
Molecular Dynamics
-
Density Functional Theory and Hybrid Functionals
-
Many-body approximations (GW, Random-phase Approximation, Bethe-Salpeter, ...)
-
Semi-empirical simulations
-
Linear Response
-
Electron-phonon coupling
-
On-the-fly machine learning
-
Transition State Search
-
Parallelization and GPU support
Workflow and analysis tools
-
Flowchart and High-throughput
-
Mechanical and Thermodynamic Properties (MT)
-
Vibrational Property Analysis and Raman spectra
-
Electron Density and Charges
-
Collinear and non-collinear magnetism
-
Electronic Structure
-
Optical spectra
-
Fermi Surface
-
Electronics and Electronic and Thermal Transport
-
Molecular Orbitals
-
Volumetric Rendering
-
Transport properties
-
Visualization utilities
Technical specifications
The MedeA simulation environment delivers state-of-the-art quantum-mechanical tools for the atomistic study of materials. By working directly from first principles — without reliance on empirical parameters — these tools enable the accurate prediction of electronic, optical, magnetic, vibrational, and structural properties. Designed for both industrial and academic researchers, the power of these sophisticated quantum algorithms is made accessible through an intuitive interface driving high-performance computational servers. Users can perform individual high-accuracy calculations or construct fully automated, high-throughput workflows for materials discovery and optimization. The result: world-class predictive insight, accessible to both experimentalists and theorists.
Universal
building tools
Comprehensive builders that allow the design and constructions of complex atomistic structures, such as crystals, molecules, nanostructures, surfaces, and interfaces.
You can also use MedeA's classical force-field based tools to obtain suitable starting structures for your quantum simulation.
Machine-learned
forcefields
Quantum atomistic simulations are often used to train and validate machine-learned forcefields. MedeA's capabilities and tools for generating machine-learned potentials (MLP) are tightly integrated with VASP. In addition, VASP itself also includes functionality to train machine-learned forcefields (MLFF) during calculations, which can dramatically speed up VASP computations with little loss of accuracy.
Simulation
engines
VASP, MedeA's flagship quantum simulation tool, is the gold standard for electronic structure calculations. MedeA offers VASP with an intuitive interface and a wealth of supplementary tools, enabling users to set up, run, and analyze complex simulations with ease.
For molecular systems, we provide an interface to the world’s leading molecular ab initio simulation tool, Gaussian, as well as the quantum chemistry program MOPAC for fast semi-empirical computations.
Properties
Quantum atomistic tools can be used to compute a broad array of properties, including electronic, optical, magnetic, vibrational, and structural properties. Special property modules encode workflows that allow the computation of mechanical, elastic and thermodynamic properties, phonons and phonon spectra, NMR, electronic bandstructures, transition states, electronic excitations, Fermi surfaces, and conductivity.
Structure
databases
Through its InfoMaticA query engine, MedeA offers rapid access to structural data and related properties from a range of crystallographic databases, such as Pearson, ICSD, NCD, and COD, which can be used as a starting point to build systems of interest for investigations using quantum simulations.
Quantum atomistic simulations
World-leading tools for accurate materials property prediction
