top of page
  • Katherine Hollingsworth

MedeA Software Release MedeA 3.6 -- Material Impact!

Updated: Dec 12, 2022



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

Click here for more information on how to get MedeA 3.6


#mesoscale #machinelearning #modeling #materialscience #VASP #LAMMPS #GIBBS #softwarerelease #compchem #flowcharts #machinelearning #VASP6 #MLP #Computeengines #Propertymodules #mesoscale #timescale #forcefield #batteries



400 views
bottom of page