|
Scope
MedeA is a software environment which responds to the needs
of materials scientists to have rapid access to materials data from
experiment and to perform simulations in a single, user-friendly
environment running on desktop or laptop computers.
The MedeA Environment provides direct access to a suite of modules
including:
- The world’s major crystallographic structural databases of inorganic
materials
- Advanced database search capabilities
- Model building and editing at the atomistic level
- State-of-the-art computational tools of structure and properties
- An innovative database infrastructure to store and retrieve
computed results
- Visualization, display and analysis tools
MedeA is designed to address most materials issues such as structural,
thermal, mechanical, chemical, electronic, optical, and magnetic
properties of bulk materials, layered materials, surfaces and interfaces.
MedeA’s simulation and informatics modules may be used individually,
but the full power of the software lies in the use of these two
methodologies in tandem. For example, their combination offers important
advantages in large-scale screening.
Combining measured and calculated data offers new as yet untapped
opportunities for predictive modeling of materials properties and
chemical behavior.
Components
of MedeA
MedeA modules MedeA integrates in a single environment the informatics/database
module
- InfoMaticA
contains the following data files and offers advanced search and
retrieval capabilities within a single interface
- ICSD (Inorganics Crystal Structure Data)
- NIST Crystal Data
- User-created databases of computed results
- Simulation
- Productivity tools
- Phonon: Prediction of vibrational
and thermodynamic properties of materials
- MT: Prediction of mechanical and
thermal properties of materials
- Analysis - Interactive display
of results
- total energies and binding energies
- energy band structures
- densities of states
- atomic charges
- magnetic moments
Features
- MedeA runs on Windows® 9X, Windows® NT and Windows® 2000
operating systems
- Flexible and intuitive searching capabilities of datafiles,
eg. “search all compounds which contain Ti, are ternary, and do
not contain a lanthanide”
- Structures retrieved from the databases can be viewed, edited,
and used as input for computations
- The crystal structure editor allows adjustment of lattice parameters,
add/replace/delete of atoms within a cell, the construction of
supercells, and modification of the symmetry of a model
- Construction of crystal structures from scratch with full utilization
of space group symmetry
- Powerful symmetry handling: offers user-controlled choice of
symmetry constraints during model building/editing, automatic
detection of space group of highest symmetry and automatic settings
following crystallographic standards
- Convenient export to standard Windows® applications such as
Word® or PowerPoint® via clipboard
- Connection and automatic export to ray tracing module (POV-Ray)
for high quality graphics output
- Export of structures in virtual reality markup language (VRML
- Flexible, web based job dispatching and control combines full
utilization of compute resources on a network with convenient
job management under Windows®
- State-of-the-art platform independent implementation using an
open-source TCL/TK standard
|
