Software
ML-AMD/exa-amd
A Python workflow framework for accelerating AI/ML-assisted materials discovery through scalable structure generation, ML screening, DFT validation, and convex-hull analysis.
Code and Data
Software, datasets, and databases
OSTI and Zenodo records for exa-AMD, exa-PD, curated structure libraries, magnetic-materials datasets, and databases.
Code and Data
Software and data
The center is building a public record of software releases, curated structure libraries, and materials datasets. When the same resource has both OSTI and Zenodo records, the OSTI record is shown as the primary citation path.
Software
ML-AMD/exa-pd
A highly parallelizable workflow for multi-element phase-diagram construction using LAMMPS, MD/MC sampling, Parsl workflow control, thermodynamic integration, and pycalphad modeling.
Dataset
Prototype crystal structures for exa-AMD framework
A curated initial-structure library for exa-AMD, including 36,553 ternary and 5,254 quaternary unique structures sourced from public databases and formatted in CIF.
Dataset
Fe-Co-Zr Magnetic Materials: A DFT and Machine Learning Dataset
Computational data, structural information, phonon/AIMD validation files, and ML-vs-DFT comparison data supporting Fe-Co-Zr rare-earth-free magnet discovery.
Database
Novomag magnetic materials database
A magnetic-materials database with 3,826 entries, including Fe-based rare-earth-free magnets discovered through adaptive genetic algorithm searches.