SOLERA

SOLERA (soh-leh-rah) is a Diffusive Molecular Dynamics (DMD) code designed to bridge atomistic and continuum time scales by transforming fast atomic vibrations into effective diffusive motions governed by stochastic dynamics. It enables simulation of long-term phenomena such as phase transformations, defect migration, and hydrogen diffusion in metals while preserving atomic resolution. Built on PETSc and parallelized with MPI, SOLERA is intended for modern HPC architectures.

Fuller documentation will be published here in the future. For now, see the project repository and related papers below.

Links

• Repository and wiki: github.com/migmolper/DMD
• Related papers:
  • On-the-fly meanfield transition-state theory for diffusive molecular dynamics (Mechanics of Materials, 2025)
  • Thermalized and mixed meanfield ADP potentials for magnesium hydrides (Mechanics of Materials, 2024)