Materials Design, Inc. announces the release of MedeA version 2.21. With MedeA software version 2.21, users will now be able to screen hundreds to thousands of structures using HT-Launchpad and HT-Descriptors, run VASP simulations using GPUs, build involved multi-component systems with increased control on local ordering using the Amorphous Materials builder, and enjoy general productivity and efficiency enhancements in the ensemble of the various tools available in MedeA. MedeA runs natively in 64-bit mode both on Windows and Linux operating systems.
The release of MedeA 2.21 allows the user to:
Benefit further from High Throughput calculations, using readily available or user-defined descriptors to identify structures that best match certain criteria. The use of Structure Lists with the HT-Descriptor module and MedeA Flowcharts reduces the need for human intervention while maximizing the use of available resources (databases, computing power).
Enjoy creating models easily and efficiently, combining building automation with high flexibility and control over the systems’ details, through the various extensions and additions of the building tools. Enhancements of the Amorphous Materials builder facilitate the building and handling of thermosets, fluid-solid interfaces or highly ordered systems.
Use forcefield extensions and improvements which add on the existing capabilities of studying systems ranging from alloys to multi-functional organic molecules using forcefield methods (molecular dynamics and Monte Carlo)
New capabilities
"This release of MedeA provides direct access to flexible high throughput simulation so that researchers can screen and develop materials and compositions efficiently,” says Clive Freeman, CEO of Materials Design, Inc. “Materials Design, Inc. concentrates on providing access to the best computational methods, and MedeA’s HT capabilities are the natural extension of this focus and dedication.”
MedeA 2.21 - New Capabilities
The new release, MedeA 2.21, offers a range of new capabilities and enhancements as follows:
MedeA-HT-Descriptor:
- This new capability enables the creation of a great manifold of materials descriptors using chemical and topological properties in combination with computed properties, thus enabling high-throughput screening. For example, a descriptor can be defined combining in a single functional expression the mass density, the degree of space filling, and the computed bulk modulus. This descriptor can then be applied to structure lists either interactively for short lists or in the form of a stage in MedeA Flowcharts to process long lists in background jobs. New descriptors can be created using previously defined descriptors as arguments in a recursive form. Collections of descriptors can be archived in catalogs and used subsequently in systematic high-throughput screening. MedeA-HT-Descriptor is supported by convenient interactive tools for editing, displaying, sorting, and exporting structure lists with descriptors.
MedeA-Amorphous Materials Builder:
-Support addition of infinite periodic network as pre-existing component
-Improved error handling - e.g. with input empty reaction site subsets
MedeA-Thermoset Builder:
-Significantly enhanced thermoset bonding detection efficiency
-Additional thermoset building progress reporting
MedeA-HT-Launchpad:
-Extensive structure list editor updates
-Enhanced handling of large structure lists
-Ability to save from structure list to user database
MedeA-Phonon:
-Enable Phonon calculations for transition states in an automatic fashion
-Upgraded handling of polarization vectors
-Upgraded DOS display options
-Updated handling of frozen atoms in Phonon calculations
MedeA-VASP:
-GPU support for VASP 5.4.1
-Restore button to set all parameters to those of a previous job in the current GUI
-Upgraded temperature control in NPT simulations
-Automatic band structure analysis for SCF and DOS in Job.out
-Store most properties as variables in the workspace of a flowchart for further processing
-Upgraded DOS display options
MedeA-Flowcharts:
-General For each Structure enhancements for high throughput
-Improved access to electronic structure, mechanical, electro-mechanical, dielectric properties and others as flowchart variables
-Translation can now be applied to subsets of atoms
MedeA-P3C:
-Additional properties from correlations: Cv, O2 & N2 diffusion coefficients, Poisson's ratio
-The ability to compute properties for random co-polymers has been added
MedeA-Forcefields:
-PCFF+:
-Updated carbonate parameters
-Updates for nitrate ions
-Updated assignment rules for amide nitrogens
-Updated charge assignments for various monoatomic ions
-New atom types for PF6 and TFSI anions
-Refined pyridine nonbonds
-Enhanced oxirane atom type parameters
-Upgraded parameters for cyclopentane and related groups
-Improved nonbond and torsion parameters for perfluorinated alkanes
-EAM:
-Introduction of Bonny’s spline-based EAM forcefield
-Added Bonny's 2011 splined EAM potential for Fe-Ni-Cr
MedeA-GIBBS:
-Introduction of the osmotic statistical ensemble
MedeA-LAMMPS:
-Updates for handling autocorrelation time units
-Enhanced handling of multiple diffusion stages
-Calculation of thermal conductivity and viscosity in the same stage (Green-Kubo)
MedeA-Infrastructure and Builders:
-Updates for 'delete' key functionality on VMWare virtual machines
-Enhanced simple clean capabilities: updated sp3-sp3 torsions, nitrogen sp2 detection, and octahedral coordination handling
-Updated surface builder user interface interactivity
-Enhancements for multiple MedeA instances on a single machine
-SQLite database backup enhancements
-Enhanced proximity bonding algorithm
-Enable bond update algorithms during trajectory animation
-Enhanced subsets definitions with wildcards
-Enhanced random substitution so that previously defined rules persist
-Enhanced random substitution so that rules can be applied to subsets of atoms
-Enhanced file type associations on the Linux platform
-Enhanced supercell performance for large systems
MedeA-TSS:
-Improved access to minimized.sci files
-Enhanced handling of transition states in energy profile for profile animation
-Upgraded handling of multiple step transition state searches for cases with several transition states along the path
MedeA-UNCLE:
-Updated binary ground state diagram to view structures interactively
-Enhanced Save Property stage
MedeA-JobServer and MedeA-TaskServer:
-Customizable banner message on JobServer start page - for group messaging
-Updates for MPI support for LAMMPS and other server codes
-Improved broad Linux support for daemons
-Improved flexible handling for file names
-Generally enhanced license file error handling
Platform Support:
MedeA 2.21 is supported on 64 bit Windows and 64 bit Linux operating systems.