MedeA 3.12: Materials Simulation with Integrated Machine Learning

MedeA 3.12 is a major release of Materials Design’s computational environment for materials science, announced in December 2025 . This version establishes a comprehensive machine-learned potential (MLP) ecosystem spanning training, deployment, and analysis.

Key New Features in MedeA 3.12

Complete Machine Learning Potential (MLP) Workflow

  • Seamless VASP-to-LAMMPS Pipeline: Train MLFFs in VASP and deploy directly to LAMMPS with automatic .frc file generation

  • GRACE Foundational Models: Universal MLPs (GRACE-1L-OMAT, -2L-OMAT, -1L-OAM, -2L-OAM) available for immediate use

  • MLPG Enhancement: Direct fitting of GRACE 1L/2L potentials within the MLPG module

VASP 6.5.1 MLFF Enhancements

  • Descriptor reduction controls for increased efficiency

  • Spilling factor quality assessment for MLFF reliability

  • Enhanced training set management using structure lists

  • Export MLFF as .frc files for LAMMPS deployment

New Builders for Complex Structures

Builder Application
Perturbation Builder Systematically generate training sets via controlled perturbations of lattice parameters, positions, and magnetic moments
High-symmetry Grain Boundary Builder CSL database for 9 crystal lattice types (fcc, bcc, hcp, rocksalt, zincblende, etc.) for twist/tilt boundaries up to Σ13
Microstructure Builder Insert interstitial atoms at grain boundaries; create multiple slab structures

Enhanced Analysis Tools

  • Similarity Analysis: Select representative subsets from large MLP training datasets

  • Geometrical Distributions: Compute distances, angles, and torsions for selected atom subsets

  • Radius of Gyration: Calculate for molecules from MD trajectories or structure lists

Property & Engine Updates

  • P3C: Temperature-dependent polymer property calculations

  • PEARL Library: Exceeds 3 million repeat units for polymer expert predictions

  • UNCLE: Resume cluster expansion optimizations; automatic reference energy calculation

  • PCFF+: New parameters for boric acid, borate, silicate ions