MedeA 3.12
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...