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
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
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
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
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
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
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