Materials Design Announces the Release of MedeA 3.6, Material Impact!
Released on the 9th of December 2022, provides new capabilities to users of the MedeA environment for materials simulation. "Each new release of MedeA significantly enhances the power and utility of the MedeA Environment." remarked Dr. Erich Wimmer, Materials Design's Chief Scientific Officer and Chairman of the Board. "The current release introduces many innovations, from highly integrated machine learning methods that extend 'ab initio'
accuracy to mesoscale system sizes and time scales, and to forcefield enhancements for battery applications. MedeA 3.6 also includes general infrastructure and productivity
enhancements, additional documentation, and tutorial updates."
"We have titled MedeA 3.6 the 'Material Impact' release to highlight the dramatic way in which the MedeA Environment adds scientific and engineering value to materials simulations." Dr. Wimmer observed, "Materials Design empowers the expanding community of computational materials scientists and engineers worldwide. We take great pride in
delivering the world's best tools for materials simulation and backing them with world class customer service and consulting expertise. We equip our customers with powerful computational tools and outstanding scientific support so that they can most effectively address the daunting range of formidable technological challenges and opportunities
confronting contemporary society."
A list of major capability enhancements included in MedeA 3.6 follows:
MedeA 3.6 December 2022
The MedeA 3.6 release features many new and unique capabilities, combined with usability and efficiency enhancements throughout the materials simulation environment.
This release provides easy, user-friendly access to the powerful on-the-fly machine-learned forcefield functionality (MLFF) within VASP. This new functionality enables molecular dynamics, mechanical, and property simulations with unprecedented efficiency using any of a suite of options: MedeA VASP, MedeA MT, MedeA Phonon, MedeA TSS and MedeA UNCLE.
Documentation and tutorials have been updated and improved, maintenance tools have been upgraded, and a large number of general enhancements have been incorporated into the MedeA tool suite. Flowcharts now have surface builder capabilities, extending the scope of high-throughput simulation and screening functionalities, and forward mapping has been incorporated into the mesoscale simulation tool set. Additional enhancements have been made to forcefields and thermoset building capabilities.
MedeA 3.6 December 2022
Description of MedeA 3.6 New Features and Enhancements
1. Engines:
VASP:
Updated VASP executables to version 6.3.2
Full support for reuse of machine-learned forcefields (MLFF) obtained from previous molecular dynamics simulations for other VASP calculations and MedeA modules
Using the VASP GUI, reuse of MLFF descriptions are enabled for:
Single point calculations
Structure optimizations
Molecular dynamics simulations
Electron-phonon coupling
MT - Elastic properties
Property computations added for zone center phonons, work functions, and formation energies
Furthermore, reuse of MLFF descriptions are supported for modules such as
MedeA Phonon
MedeA MT
MedeA TSS
MedeA UNCLE
Enhanced reporting of calculation parameters for meta-GGA functionals
Updated entry field descriptions
Restore from previous job completed by PAW options control
Updated user interface handling for L(S)DA+U parameters
Additional SCF algorithm options supported for SCAN-rvv10
LAMMPS:
Support for LAMMPS set cell stage remapping of atomic coordinates
Cohesive energy density stage enhanced for certain forcefields
Enhanced trajectory structure naming
GIBBS:
Enhanced handling of phase composition in the MedeA interface
GAUSSIAN:
IR and Raman spectra reports have been enhanced
2. Property Modules:
Phonon:
Support reuse of machine-learned forcefields from VASP (MLFF) for evaluating all vibrational properties, such as phonon dispersion and energy density of states, thermodynamic functions, and non-electronic contributions to IR and Raman spectra
MT:
Support for reuse of machine-learned forcefields from VASP (MLFF) to obtain elastic, mechanical and thermodynamic properties
TSS:
Supports reuse of machine-learned forcefields from VASP (MLFF) to find transition states
Electronics:
Re-enabled effective mass calculation from a previous VASP charge density task
UNCLE:
Supports reuse of machine-learned forcefields from VASP (MLFF) for exploring configuration space
Improved handling of the user interface in absence of an active structure
InfoMaticA:
Updated reporting of query result properties
Morphology:
Enhanced linkage to surface builder
3. Flowcharts:
Enhanced deformation optimization options for LAMMPS and VASP
Optimized automated Job title handling
Improved user interface support for keyboard short cuts
Enhanced handling of flowchart description editing
Compress layer stage enhancements
General user interface enhancements
New Surface Builder stage
4. Builders and Editors:
Updated Builders & Editors:
Extensive general user interface enhancements and updates
Enhanced support for 4-coordinate pyramidal atoms
General usability enhancements
Substantial subset management enhancements
Thermoset Builder:
Enhancements for multisite systems and reaction probability support
Amorphous Materials Builder:
Updated handling of input systems with active bonds
Improved handling of incorrectly bonded input systems
Surface Builder:
Enhanced control of angular positioning
Mesoscale:
Enhanced handling of the homepath variable on Windows
5. Forcefields:
PCFF+:
Accurate parameters for battery electrolyte systems including organic carbonates
MLPG:
MLPG post-processing enhanced for NNP
MLPG enhanced SNAP hyperparameter optimization
Updated delta learning training set support
Enhanced SNAP .frc file description support
ForceField Optimizer (FFO):
Enhanced reporting for spin polarized training set systems
Enhanced handling of validation set conditions
MEAM:
Improved support for custom MEAM forcefields
General:
Support for tabulated forcefields in LAMMPS
6. Analysis Tools:
Enhanced band structure plots for certain systems
Export Band Structures and Densities of States on Windows:
Enable combined plots for large datasets and systems
Export Phonon Dispersions and Densities of States on Windows:
Enable combined plots for large datasets and systems
Enhanced animations of phonon modes from phonon dispersion plots
Enhanced orbital view
7. Maintenance:
MD Maintenance: updated user interface for usability
8. JobServer & TaskServer:
Improved handling of inaccessible resources
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