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 with new 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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