MedeA 3.10 -- Multiscale!
MedeA 3.10 offers an integrated suite of multiscale modeling capabilities with advanced features that empower researchers to explore and design materials at an unprecedented level of precision and efficiency.
Key highlights include full and integrated PhaseField simulation support for realistic modeling of materials over engineering length and time scales, seamless handling of non-collinear magnetic structures, enhanced polymer and amorphous materials building tools, advanced microstructure simulation capabilities, and significant improvements to the VASP, LAMMPS, and GIBBS engines. Additionally, the software offers enhancements in forcefields, property modules, and analysis tools, providing a comprehensive suite for tackling complex materials challenges.
Key features in MedeA 3.10
Phase Field Modeling: Study the evolution of microstructures with the powerful new PhaseField tool, to simulate processes such as grain growth, corrosion/oxidation, hydriding, phase separation (e.g., spinodal decomposition), precipitation, and solidification. MedeA PhaseField allows you to use properties computed using atomistic simulation methods (free energies, diffusion coefficients, and elastic constants) to simulate and understand materials behavior over substantial length and time scales, dramatically extending the scope and range of the MedeA materials simulation environment.
Enhanced Materials Modeling: Explore the rich landscape of magnetic materials with support for non-collinear magnetic structures in VASP and throughout the MedeA interface.
Advanced Simulation Engines: Leverage the power of VASP, LAMMPS, and GIBBS with new features and optimizations for faster and more reliable simulations.
Cutting-Edge Forcefields: Benefit from enhancements to MedeA forcefields for MedeA simulations based on classical forcefields, and improved capabilities for machine-learned potential generation and usage.
Powerful Analysis Tools: Gain deeper insights into your materials with enhanced options for structural analysis, phonon dispersion, band structure, and density of states analysis.
Polymer Property Analysis and Design: The MedeA Polymer Expert module has been substantially extended and now includes a synthetic difficulty score for any returned polymer system. The Polymer Expert Analog Repeat-unit Library (PEARL) database has been extended to include more than 3 million unique entries, making PEARL the largest compendium of synthetically accessible polymer systems commercially available today.
*****************
Dr. Erich Wimmer, Chief Scientific Officer and Chairman of the Board at Materials Design comments:
“I am proud and delighted to introduce MedeA 3.10 - Multiscale, another major advance to the MedeA Environment. This release is built on Materials Design's extensive expertise in computational materials science and provides researchers and materials engineers with advanced tools for analyzing and optimizing materials properties and performance. Multiscale simulations require a host of materials properties such as phase stabilities, elastic tensors, and diffusion coefficients in grain boundaries. MedeA 3.10 – Multiscale enables you to compute these materials properties from first principles and machine-learned potentials and predict their impact on engineering length and timescales, all in a single computational environment.
Materials Design is a unique company that combines applied contract services and software development. We have developed the tools to extend the length and timescale of atomistic simulation delivering profound insights and solutions. This is not a hollow boast – our experienced team has been using these tools for many years to solve industrial problems. The commercial availability of these tools is a unique and exciting development. Researchers can employ the integrated MedeA Environment to address and solve problems such as stress corrosion cracking, sequestration, and mechanical failure, saving time and money, and optimizing safety margins. The Materials Design team is wholeheartedly committed to the development of the highest quality materials science software to address the challenges of the modern 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), Monte Carlo methods (GIBBS), and Continuum methods (PhaseField) 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 3.10 December 2024
An overview of updates in this MedeA release is provided below.
1. Builders and Editors:
Building and editing periodic structures:
Create non-collinear magnetic structures with spin vectors assigned to atoms
Switch between collinear (scalar) and non-collinear (spin vector) magnetic structures and vice versa in the Edit Atom tab of the Edit structure... menu
Automatically initialize non-collinear magnetic moments upon switching to non-collinearity
Edit non-collinear magnetic moments (spin vectors) in the Edit Atom tab of the Edit structure... menu or the Atoms spreadsheet
Process non-collinear magnetic structures in MedeA's Builders and Editors
Handle non-collinear magnetic moments to initialize non-collinear and spin-orbit magnetic VASP calculations
Polymer builder:
Enhancement for repeat units' recognition
Thermosets:
Enhancement for retrieving build cycle trajectories
Amorphous Materials builder:
Added ability to use a custom forcefield and ship it to the Job Server to be used, even if no other stage is present in the flowchart
Flowchart:
New "Append to list" stage
Subsets:
Enhanced user interface for the creation and use of pair/triplet/quadruplet subsets
Enhancements in the visualization of pair subsets
Extension of operations in the Subset Manager (combine subsets)
Enhancements for the use of variables to define subsets in "For" loops
Extensions for the creation of supercells in Flowcharts
Enhancement for ring catenation checks
Enhancement for speed-up of duplicate checking when importing lists in the Fitting Data Manager
Random Substitution:
Enhancement for use of isotopes
Enhancements for sorting of columns in the Atoms spreadsheet
Extended information provided when Forcefield Optimizer is used with a forcefield which contains "bond-increments" for the charge assignments
Microstructure Builder:
Enhanced printing of information, help messages and warnings
Added support for space group Pn as an alias for P1n1
2. Databases:
Enhanced space group handling for ICSD
New Polymer Expert databases
3. Compute Engines:
VASP:
Initialize non-collinear magnetic moments from non-collinear magnetic initial structures when running non-collinear or spin-orbit magnetic calculations
Run automatically non-collinear magnetic calculations for non-collinear magnetic initial structures, if Magnetism is set to "Defined by model"
Addition of an approach to constrain non-collinear magnetic moments via a penalty contribution to the total energy and Hamiltonian, including an automatic stepwise increase of the weight of the penalty terms to converge the total energy of the constrained magnetic structure
Addition to structure optimizations in VASP 6: Enable selective optimization of cell vectors that are orthogonal to all other cell vectors
Extension to density of states calculations: enable l,m-projected partial density of states with respect to the Cartesian coordinate system for each individual atom
Enhancement to VASP 5 user interface for restoring options from VASP 6 jobs
Enable MLFF for VASP-NEB and VASP-VTST
User interface enhancement for setting per-site potentials
Enabled choice for the number of grid points for all optical spectra techniques (including TD-DFT, GW, time evolution approach etc.)
Enhancement to VASP GPU executables for performance on a wide range of hardware components
Access to legacy potentials
Default potentials version set to 6.4
New PhaseField module:
Evolves a microstructure in either 2D or 3D over seconds, days, or years using phase field equations.
Enables the simulation of multiple phases and grains of phases thanks to efficient parallelization.
Implements mechano-elastic effects when phases grow or shrink.
Allows the setting of bulk diffusion for every phase and grain-boundary diffusion at the interfaces for the diffusing species.
Uses a robust and efficient finite-element framework with adaptive meshing and adaptive time stepping for optimal performance and high numerical stability and accuracy.
Supports periodic boundary conditions as well as the presence of free surfaces with custom constraints.
Provides several initial scenarios to simulate different microstructure problems, e.g., tessellated grain structures (periodic or columnar), small, nucleated particles, or perturbed fields to model spinodal decomposition.
Uses the MedeA task server and job server and is fully integrated into the MedeA platform, leveraging the calculation of materials properties from first principles and atomistic simulations within the same computational environment.
LAMMPS:
New LAMMPS 17Apr2024 binaries
Enhancements for speed-up of large input file generation
Enhancements when adding analysis items in a LAMMPS stage with existing analyses present
New LAMMPS on-the-fly analysis of the radius of gyration (Rg) in the LAMMPS NVT, NPT and NVE stages
Enhancements in Viscosity and Thermal Conductivity when the Mueller-Plathe method is used, to assist with the selection of number of layers
Updated long-range electrostatics methods in flowcharts in the flowchart library to PPPM
Extend reporting associated with attempts to perform NPT simulations on systems with fixed atoms
Unified GPU support for Windows
GIBBS:
Enhancement for update of atoms to be excluded from the energy grid computation in a sorption simulation
Setting increased tolerance for rigid molecules
MOPAC:
New MOPAC TS flowchart added to the flowchart library
4. Forcefields:
Set Forcefield stage:
Added ability to use a variable for the forcefield file name
PCFF+:
Refinement for formic acid (new atom type)
Minor adjustment of phenyl-sulfonate bond increment
Addition of missing bond increment for hydroxylated alumina O-H bonds
Addition of missing bond increment for cp - n_4c atom types
Minor adjustment of charges on the carbonate anion
MLPG & MLPs:
Improved reporting during generation of ACE potentials
Addition of optimal design analysis function for the Fitting Data Manager
Added fitting training sets as a choice to initialize structure lists
Enhancements in the Analysis user interface
Extensions to handle cases when charges are defined and an MLP is being used
Extensions for reporting on the quality of fitting datasets
Addition of a machine-learned potential (MLP) in the ForceFields library which allows for prediction of phase diagrams for Si/O phases
Display of the active forcefield in Job.out, if there is a flowchart stage requiring the use of a forcefield.
Added reporting forcefield version number in Job.out (except for EAM and ReaxFF forcefields)
5. Property Modules:
Polymer Expert:
Enhancement for speed-up of writing a structure list file using Polymer Expert in a flowchart stage
Addition of synthesis difficulty score (SD-Score) information to the Polymer Expert output, allowing users to select repeat units on the basis of synthetic accessibility
The Polymer Expert Analog Repeat-unit Library (PEARL) database has been extended to include over 3 million entries, enhancing the ability of Polymer Expert to identify polymers based on desired properties.
Docking:
Enhancement for cases where the guest molecule does not have a forcefield assigned
6. Analysis:
New Structural Analysis with additional functionality and extensions for also treating structure lists and trajectories, including the ability to save and reuse an analysis protocol
New summary/monitoring plots in the job (accessible from the JobServer) for different types of jobs (e.g. LAMMPS, GIBBS, MLPG) with export options
Enhancement for plots printed after job and analysis completion (on Windows)
Updated Phonon Dispersion plot tool
Customize plot style (line type, line width, symbol, symbol size)
Add/modify legend
support for Greek characters
Added structure name to plot title
Added k-point and frequency to plot animation window title
Updated Band Structure plot tool
Customize plot style (line type, line width, symbol, symbol size)
Add/modify legend
support for Greek characters
Display site and orbital projections (so-called fat bands)
Scale projections by symbol size and/or color
Define color scheme and symbol type
Updated Density of States plot tool to display l,m-projections for each individual atom. This includes the following projections with respect to the Cartesian coordinate system:
px, py, and pz projections
dxy, dyz, dz2, dxz, and dx2-y2 projections
fy3x2, fxyz, fyz2, fz3, fxz2, fzx2, and fx3 projections
Enhancements for Fermi surface rendering
7. JobServer & TaskServer & Maintenance & Infrastructure:
Improved handling of task termination in asynchronous mode
Extension to allow user ids (for JobServer/TaskServer encrypted connection) to contain "." characters
Updated Linux post-install for LAMMPS symlink creation
Updated Open MPI to 20240725
Addition of an editable option to set JobServer timeout (default 10 sec)
Speed-up for software update from ISO
#machinelearning #modeling #materialscience #VASP #LAMMPS #GIBBS #UNCLE #softwarerelease #compchem #flowcharts #machinelearning #VASP6 #MLP #GPU #Computeengines #Propertymodules #mesoscale #timescale #forcefield #batteries #energy #automotive #MedeA #semiconductors #python #P3C #polymers #PCFF #MLPG #GAUSSIAN #MOPAC #ReaxFF #Amorphous #Quantumengine #MedeA #MedeASoftware #forcefields #ICSD #polymerbuilder #thermosets #amorphous #microstructure #multiscale #databases #MLFF #GPU #Phasefield #Polymerexpert #docking