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Description
MedeA 3.12.0
MedeA 3.12.0: Comprehensive Materials Simulation & Machine Learning Platform
MedeA 3.12.0 is the latest major release of Materials Design's computational materials science platform, announced April 2026 . This version establishes a comprehensive machine-learned potential (MLP) ecosystem spanning training, deployment, and analysis, with new microstructure builders, expanded forcefield parameters, and enhanced property prediction modules .
Key New Features in Version 3.12.0
Machine Learning Potential (MLP) Ecosystem
| Feature | Description |
|---|---|
| GRACE Foundational Models | Universal MLPs (GRACE-1L-OMAT, -2L-OMAT, -1L-OAM, -2L-OAM) available for immediate use in LAMMPS |
| VASP MLFF Export | Export MLFF trained in VASP as .frc files for direct deployment in LAMMPS simulations |
| MLPG Enhancement | Direct fitting of GRACE 1L/2L potentials within the MLPG module |
| Descriptor Reduction | Element-reduced three-body and angular descriptors for improved MLFF efficiency |
| Spilling Factor QC | Quality assessment based on spilling factor for MLFF reliability |
New Microstructure Builders
| Builder | Application |
|---|---|
| High-Symmetry Grain Boundary Builder | CSL database for 10 crystal lattice types (FCC, BCC, HCP, rocksalt, zincblende, wurtzite, NiAs, fluorite, simple cubic) for twist/tilt boundaries up to Σ13 |
| Perturbation Builder | Random perturbations of lattice parameters, atomic positions, and magnetic moments; ideal for ML training set generation |
| Amorphous Builder Enhancements | Detection of large cyclic molecules |
| Interface Builder Updates | Integration with CSL database; multiple grain boundary models built simultaneously |
| Microstructure Builder | Insert interstitial atoms at grain boundaries; multi-slab structure creation |