Published: On

What’s New in MedeA® Version 2.19

MedeA 2.19 provides a range of enhancements and new capabilities in the MedeA® environment.

MedeA® database search results can now be directly linked to MedeA-Flowchart calculations for efficient computational screening studies. You can search InfoMaticA databases (InfoMaticA provides access to hundreds of thousands of crystallographic structures), generate targeted selections of structures, optionally modify stoichiometry, and submit these structures for efficient first-principles property evaluation using MedeA-Flowcharts. A range of capabilities are combined in MedeA-HighThroughput to facilitate such calculations, these enhancements include the efficient generation of structure lists and analysis tools.

MedeA-Morphology allows you to analyze the macroscopic consequences of interatomic forces and crystal symmetry in terms of crystal shape. Taking as input a defined unit cell and symmetry, MedeA-Morphology computes the equilibrium crystal shape, based on BFDH rules, and allows users to input computed surface energies, thereby evaluating the morphological consequences of surface energies. The module can also be used to index observed crystal morphologies, based on macroscopic or microscopic observation, in order to focus simulation work on predominant surface structures. MedeA-Morphology links closely with the MedeA® surface builder to facilitate model construction and detailed simulation.

MedeA-Gaussian has been extended to include the display of molecular orbitals and charge density. Integration with Flowcharts has been enhanced by adding the ability to employ computed properties in subsequent computational stages and in flow control. In addition, parallel execution on remote computing resources has been enhanced.

MedeA-UNCLE has had several updates allowing the exploitation of cluster expansions to study larger configuration spaces and focused concentration ranges without the need to allocate additional computational resources.

MedeA-VASP now includes the VASPsol implict continuum solvation model, which describes the effect of electrostatics, cavitation, and dispersion on the interaction between a solute or surface and solvent.

Extensive enhancements to the MedeA® environment have also been undertaken including upgrades to graphical performance for large structures and efficient file retrieval from remote JobServers.

MedeA 2.19 New Capabilities

MedeA-Morphology:

  • Efficient construction of three dimensional Wulf diagrams based on Bravais, Friedel, Donnay and Harker (BFDH) derived or supplied relative surface lengths.
  • Interactive crystal plane relative length adjustment
  • Full three dimensional rotation, translation, and scale control
  • Precise color, labeling, and transparency control
  • Models can be constructed from in memory MedeA® models and from saved crystal structure files
  • Morphology models can be saved and loaded from disk including restore of color and display information
  • Reporting of relative surface areas for each surface type contributing to a given morphology

MedeA-HighThroughput:

  • Create structure lists (result sets) using the InfoMaticA query engine
  • Efficiently process multiple database hit sets, e.g. return representative structures based on composition, cell dimensions, experimental conditions, etc.
  • Efficient storage of processed structures and properties

MedeA-Gaussian:

  • Display molecular orbitals, total charge density, total magnetization density and total local potential from all Gaussian calculation stages
  • Use any result from a Gaussian calculation in subsequent stages of a Flowchart
  • Run parallel Gaussian calculations on computing resources

MedeA-Forcefield Optimizer:

  • Now supports Tersoff forcefield optimization
  • Improved parallel performance

MedeA-UNCLE:

  • Customized ground state search capabilities allowing focus on key concentration ranges and extension to large configuration spaces without requiring further demanding calculations
  • Enhanced graphical display of binary ground state diagrams

MedeA-VASP:

  • VASP version 5.4.1 support
  • MedeA 2.19 provides access to the latest set of improved and refined VASP potentials for excited state as well as ground state property calculations, covering all elements of the periodic table
  • For any practical purposes the VASP version and the set of standard potentials yield mostly identical results and no compatibility issues are to be expected. Standard potentials for W and Sm and many GW potentials have been enhanced, though.
  • VASPsol added, allowing simulation of solvation effects on surface and molecular properties, as well as surface reactions

MedeA PCFF+:

  • Enhanced handling of atom typing for ClayFF
  • Refined nonbond parameters for primary, secondary and tertiary amides
  • Full support for quaternary ammonium cations
  • Optimization of aromatic nitro compound parameters

MedeA GIBBS:

  • GIBBS 9.5.6 release enabling enhanced parallelization performance enhancement
  • Improved convergence in the continuation of branched chain molecule calculations

Platform Support:

MedeA 2.19 is supported on 64 bit Windows and 64 bit Linux operating systems.

Publish while: 
2016 Jan 4 - 01 - 2016 Mar 23 - 23

News & Views

Applications in Chemical Engineering and the Oil & Gas Industry. Register Here!

Our scientists are traveling in June to give presentations on many materials and programs...

Click here to watch the recording!

Click here to see the new capabilities of 2.21

Software Platforms for Electronic/Atomistic/Mesoscopic Modeling: Status and Perspectives

Chief Scientific Officer Dr. Erich Wimmer joins Senior Scientist Dr. Volker Eyert at the EMMC International Workshop in Vienna on ...

Sales Executive, Eastern USA - Materials Design, Inc. is leading the way in developing software to simulate materials at the atomistic-level, and proud to provide top-notch scientific support to our customers who are applying these capabilities.