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  • Katherine Hollingsworth

MedeA Software Release MedeA 3.9 -- Materials Acceleration!

Updated: May 29


Accelerating Materials Innovation: Connecting Quantum Simulations, Machine Learning, and Mesoscale Modeling to Speed Up Materials Research 

 

MedeA Software Release 3.9 -- Materials Acceleration!


Accelerating Materials Innovation: Connecting Quantum Simulations, Machine Learning, and Mesoscale Modeling to Speed Up Materials Research  


Materials Design is proud to unveil the latest release of our world-leading materials modeling and simulation environment, MedeA. MedeA 3.9 introduces a range of ground-breaking new features. Highlights include: 

 

  • Machine-Learned Atomic Cluster Expansion (ACE) Potentials based on the PACEMAKER code,  

  • Enhanced VASP Quantum Engine withnew density functionals and Projector Augmented Wave (PAW) potentials, designed for performance on the latest graphics processors, 

  • Improved atomistic forcefields enhancing the accuracy of simulations and their applicability in diverse research areas, and 

  • Innovative VOTCA module for seamless parameterization of coarse-grained forcefields from atomistic simulations for mesoscale applications.  


MedeA 3.9 - Materials Acceleration  


Dr. Gerhard Engel, Senior Director of Strategy and Innovation at Materials Design, comments: 


MedeA VASP is the gold standard for quantum atomistic simulations of materials, trusted by an unequaled and ever-growing number of researchers across academia, government, and industry worldwide. MedeA 3.9 provides access to the latest VASP 6.4.3 release and is designed to harness the computational power of modern AI chips in a way that maximizes user productivity. With the addition of new VASP PAW potentials, we are enabling new heights of accuracy and efficiency in materials simulations. Building on this foundation, the MedeA 3.9 materials modeling environment empowers researchers to explore ever-larger time- and length scales through the seamless integration of machine-learned potentials, advanced mesoscale simulation tools, and a unique and augmented microstructure builder with first principles and atomistic computational engines. Moreover, important enhancements to our flagship PCFF+ potential make the MedeA user environment even more powerful for battery development.” 


A detailed list of new features and improvements in the MedeA 3.9 release can be found at MedeA 3.9 -- Materials Acceleration 

 

Dr. Engel reflects: "Advancements in algorithms and hardware have come a long way since I first started working with atomistic simulations software at Cambridge University decades ago. They have propelled us toward the realization of truly predictive materials simulations. MedeA embodies the synergy between physics, computer science, and artificial intelligence, facilitating high-throughput scientific computations and seamless sharing of data and workflows through its intuitive user interface, through the MedeA JobServer, and through the flexible MedeA Flowchart workflow environment.  

 

Dr. Erich Wimmer, Chief Scientific Officer and Chairman of the Board at Materials Design, adds: "Over the years, we have seen waves of innovation in computational materials science. At present, we are witnessing a confluence of innovation; progress in fundamental theory, machine learning, and access to unprecedented compute resources amplify the impact and importance of computational materials modeling. The MedeA materials modeling environment leverages all of these developments by connecting the atomistic and macroscopic worlds like never before. My colleagues and I at Materials Design are proud of MedeA 3.9 and we are looking forward to seeing its ongoing impact in materials research across the world." 

  


About Materials Design  


Materials Design, Inc.  is the leading atomistic modeling and simulation software and services company for materials. Materials Design helps customers across diverse industries design and optimize materials and processes, predict materials properties, and generate value through innovation. The company is dedicated to providing efficient access to the world's leading atomistic and electronic scientific simulation methods.  The advanced MedeA® materials modeling and simulation environment is used by thousands of customers at more than 700 institutions worldwide. Scientists and engineers in industry and research institutions rely on the MedeA Environment to simulate materials properties and understand diverse phenomena. The MedeA Environment enables users to create better products while saving valuable research and development time and cost.  The MedeA Environment integrates world-leading structural databases (totaling over 1.2 million entries), electronic structure engines (VASP, Gaussian, MOPAC), molecular dynamics (LAMMPS), and Monte Carlo methods (GIBBS) with a host of powerful building, editing, and analysis tools in a unified environment, allowing the creation of efficient workflows. Its innovative high-throughput (HT) capabilities enable the use of computational resources to achieve exceptional results. 



MedeA Software Release 3.9

 

MedeA 3.9      May 2024 

 

Description of MedeA 3.9 New Features and Enhancements  

 

1. Builders and Editors: 

 

  • Enhancements in exporting SVG files 

  • OpenBabel update 

  • Amorphous Materials Builder: 

    • Improved handling of removed components  

    • New compress layer functionality for quick and robust use, interactively and in a flowchart, for building layers at the desired density  

  • Updates to trajectories handling 

  • Extended Stack Layers builder to allow for stacking triclinic cells 

  • Ability to create repeat units from SMILES 

  • Enhancements for mass criterion when creating Subsets  

  • Microstructure builder: 

    • Weighted seed & growth to create grains of different volume distributions 

    • Option to create columnar slab geometries and rotations around z-axis only 

    • Flowchart stage for builder to be used in a flowchart 

​​

2. Engines: 

 

  • VASP: 

    • Update to the latest release VASP 6.4.3 with many enhancements and bug fixes 

    • New OpenACC-based GPU version which now supports all features of the CPU version 

    • Added support for new VASP 64 potentials. Users can choose their own default and switch easily between 54 and 64 potentials 

    • Added support for the revPBE density functional from the user interface 

    • Added support for further Van der Waals density functionals from the user interface: vdW-DF-cx, rVV10, r2SCAN+rVV10, PBE+rVV10L 

    • Added support for further meta-GGA functionals from the user interface: SCAN-L, rSCAN-L, r2SCAN-L, v1-sregTM, v2-sregTM, v3-sregTM, v2-sregTM-L, OFR2, local MBJLDA 

    • Added support for further hybrid functionals from the user interface: HSE03, HSEsol, RSHXLDA, RSHXPBE, SCAN0 

    • Added support for the van der Waals corrections Many-body dispersion energy /FI and DFT-ulg from the user interface 

    • Davidson optimization algorithm (non-blocked) available for all simulations 

    • CSVR thermostat for canonical (nVT) ensemble 

    • Enhancements for MLFF Molecular Dynamics simulations and trajectory handling 

    • Substantial speed-up of post-processing of Molecular Dynamics runs 

    • NMR Calculation enhancements: vGv approximation for evaluating the magnetic susceptibility 

 

  • LAMMPS: 

    • Enhancements in NPT, Minimize and Compress Layer stages to allow for the use of variables  

 

  • GIBBS: 

    • Several enhancements for GIBBS trajectories and structure list 

    • visualization 

    • Enhancements for Sorption stage  

 

3. Forcefields: 

  • MLPs: 

    • Added ZBL parameters to SNAP MLPs  

  • MLPG: 

    • New MLP type supported: ACE (New) 

    • Fitting Data manager enhancements 

    • Enhancements to forces' charts 

    • Ability to use variables for hyperparameters 

  • VOTCA (New): New module for coarse-grained forcefield creation from atomistic simulation input (Iterative Boltzmann Inversion and Force Matching methods)  

  • PCFF+: 

    • New atom types and parameters for alkyl borates 

    • Refinement for quaternary carbon c0 nonbond parameters 

    • New atom type for alumina and updated for surface atoms 

    • Addition of bond term and bond increment for alpha carbon in carbonates 

    • Enhancements for oxalatoborate anions and new atom types  

  • ReaxFF

    • Added CHONS ReaxFF parameter set (Mattsson et al.) 

  • New torsion terms for use with UFF in LAMMPS 

 

4. Property modules: 

  • UNCLE: 

    • Improvements to message handling, initial and final structure reporting, and checks for the number of requested structures 

    • Enhancements for Optimization stage 

  • P3C: 

    • Enhancements for computation of X3 and X10 descriptors, and perception of ortho/meta geometries  

  • Phonon: 

    • Enhancements for computations using NNP (MLP) forcefields 

  • MD Phonon: 

    • Added Etot_QC, sum of MD total energy and the quantum correction of the vibrational energy 

    • Added Atotal, the total vibrational Helmholtz free energy, which is calculated with Etot_QC - Svib T  

    • Enhanced support of Job restart functionality   

  • Polymer Expert: 

    • Enhanced handling of messages and warnings issued 

  • Deposition: 

    • Enhancement for use of variables to define regions   

 

6. JobServer/TaskServer: 

  • Extended Job submission dialog to include summary regarding the JobServer chosen, the input structure and the active forcefield 

  • Extended Job submission dialog to include Queuing System options 

  • Extended TaskServer for GPU device selection  

  • Enhanced database performance  

 



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