MedeA Compute Engines

To atomistically predict the properties of materials, it is necessary to know the energy of the model system, the forces between the constituent atoms, and the stress tensor on the unit cell for periodic systems. These are provided in MedeA, at various levels of theory, by the MedeA Compute Engines. The selection of an appropriate compute engine depends upon the type of material to be simulated and the number of atoms to be included in the model.



The Vienna Ab initio Simulation Package (VASP) is the leading electronic structure program for solids, surfaces, and interfaces. VASP is an extremely well tested, robust, and proven program for calculations based on local and semi-local density functional theory (DFT) applying plane wave basis sets. In addition, VASP provides advanced methods beyond DFT to calculate electronic structure and response, as well as energies of very high accuracy. The VASP code is developed by Prof. Georg Kresse and Martijn Marsman and their research and development team.

MedeA VASP includes a comprehensive graphical user interface (GUI) to set up, run and analyze multi-step VASP calculations. MedeA provides tools for automation of more complex computational tasks such as automated convergence tests and a flowchart type environment to automate work flows, combine computational techniques, and enable high-throughput screening. Full integration in the MedeA Environment with a graphical user interface and proven default values, combined with support and training turn VASP into MedeA VASP: Fast learning and progress in pace with current industrial demands.

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GIBBS is a leading forcefield-based Monte Carlo code. Developed by IFP Energies Nouvelles, CNRS, and Université Paris Sud.

MedeA GIBBS focuses on the prediction of fluid properties in various equilibrium conditions such as molecular liquids of complex structure, sorption in natural and industrial adsorbents, solubility of small compounds in polymer materials, and ion exchange.

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LAMMPS is one of the world’s leading forcefield-based molecular dynamics codes. Developed at Sandia National Laboratories, LAMMPS focuses on the efficient execution of computational tasks using computational hardware ranging from massively parallel facilities to laboratory-scale workstations and gpu-enabled clusters.

The MedeA LAMMPS module unlocks the power of LAMMPS by providing flexible calculation setup and analysis capabilities including:

  • Automatic assignment of forcefield atom types and preparation of coordinate and molecular topology input
  • Identification of required forcefield energy terms and associated energy expression parameters
  • Preparation of LAMMPS command input files

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Gaussian is the world’s leading molecular ab initio simulation tool and MedeA Gaussian GUI enables the automated determination of total energies, minimum energy structures, vibrational spectra, polarizabilities and thermochemistry using MedeA Workflows and Flowcharts.

MedeA Gaussian GUI provides Gaussian 09 and 16, state-of-the-art ab initio simulation capabilities using localized basis functions in the MedeA Environment.

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MOPAC (Molecular Orbital PACkage) is a semi-empirical quantum chemistry program based on Dewar and Thiel’s NDDO (neglect of differential diatomic overlap) approximation.

The MedeA MOPAC module provides flexible calculation setup and analysis capabilities to leverage the MOPAC semiempirical code within the MedeA Environment.

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