What’s New in MedeA® version 2.8?


Extensive enhancements have been made to the Material Design PCFF+ forcefield resulting in improved property predictions for many systems. For example, straight chain hydrocarbon densities and cohesive energy densities are within 0.3% of experimental values using PCFF+.

Further, significant updates have been made for heterocyclic compounds such as thiophene and aromatics such as bromobenzene, with comparable levels of accuracy in calculated properties to those seen for hydrocarbon systems. PCFF+ is Materials Design's world leading, validated, and documented forcefield for organics.

Embedded Atom Method with LAMMPS

The MedeA® environment now supports EAM descriptions for metallic systems, so you can carry out LAMMPS calculations for metallic systems in exactly the same intuitive manner that you manage forcefield and first-principles calculations in the MedeA® interface.

A range of EAM forcefields are supplied with MedeA®, including Zhou's compendium, which permits the construction of alloy systems. You can extend the forcefield library in a straightforward manner using literature EAM forcefield compilations. With the OpenKIM project, there is a community dedicated to spreading the art and science of embedded potentials to a wider audience. We are proud to be part of this effort.

MedeA LAMMPS calculations, employing flowcharts and EAM forcefields, allow you to simulate a wide range of properties as a function of system variables, like melting and mechanical deformation.


New additional properties may be determined from second order derivatives calculation of the Gibbs energy in the NPT ensemble. The thermal expansivity and the isothermal compressibility can be calculated directly during a simulation run. The total heat capacity is obtained as the sum of the residual heat capacity computed using the fluctuation method and the ideal heat capacity, which may be taken from experimental data. The Joule-Thomson coefficient is obtained by the combined use of thermal expansivity and total heat capacity.

MedeA-GIBBS make extensive use flowcharts, with internal loops over temperature and pressure, and hence facilitates the calculation of one or several properties over a range in one job. Convergence analysis of calculated properties warns about inappropriate simulation conditions.


VASP 5.2.11 is fully supported in Windows and Linux, for both 32 and 64 bit architectures. Hence, accurate and robust hybrid functionals are directly accessible from the MedeA VASP user interface, making advanced and accurate band structure calculations broadly accessible.

Additionally, Van der Waals interactions employing the DFT-D2 approach of Grimme can be employed, extending the ability of density functional calculations to systems where dispersion forces are of importance. This improves the description of molecular systems and weakly bound inorganic crystals. A broad range of additional enhancements and updates round out the VASP updates in MedeA 2.8.


Many properties need more than one simple calculation so MedeA's Flowcharts let you focus on science without getting lost in scripting. The flowcharts are a clear, graphical interface to create a recipe for calculating properties. Once defined, you can simply change simulation parameters such as pressure or temperature, redo the simulation with slightly different starting conditions or share with coworkers.

Flowcharts provide a perfect mechanism for developing reusable simulation strategies and protocols. LAMMPS, Gibbs, VASP, MOPAC, and building and editing tools may be combined in flowcharts, so that first-principles, semiempirical, and forcefield methodologies can be brought to bear within a single job, if appropriate. And, naturally, flowcharts are computationally efficient and designed for deep integration with MedeA’s TaskServer and JobServer architecture.

Streamlined Upgrade Process

The same upgrade program works under either Windows or Linux, which means TaskServers can be upgraded easily. Simply start the upgrade program, connect to Materials Design® to get the newer components, and be assured that we are taking care of all the details such as Unix file permissions while keeping all your site specific adaptations in place. For those behind firewalls, the installation DVD works equally well for updating an existing installation. One disk is all you need, as it contains your databases, for both Windows and Linux.

Windows & Linux

Did we mention that MedeA® works on Windows XP, Vista, Windows 7, and most current Linux versions? And we mean all parts: GUI, JobServer, and TaskServer are built to work and connect regardless of the platform. We have fundamentally simplified the installation of the included Windows SQL server. On Linux we make connecting to mysql as simple as possible. So you can harness the reliability of SQL powering our JobServer and MedeA®.

Nowadays, most computers have multiple cores, so we install MPI with a single click, allowing you to fully harvest your computing power: You will notice the difference when running VASP, Gibbs, or LAMMPS in parallel. Also, MedeA® is designed to use coarse-grain parallelization of your simulations in order to maximize the efficiency of your available compute resources. You spend your time thinking about science and your projects, while MedeA® increases your productivity on every level.