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Published October 18, 2022 | Version 1.1.0
Software Open


  • 1. Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)
  • 2. Oak Ridge National Laboratory (ORNL)
  • 3. Sandia National Laboratories (SNL)
  • 4. Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)



  • Parallel preprocessing, network training and model inference
  • Distributed hyperparameter optimization (Optuna) and distributed training-free network architecture optimization (NASWOT)
  • Reproducibility through single Parameters object, easy interface to JSON for automated sweeps
  • Internal caching system for intermediate quantities (e.g. DOS, density, band energy) for improved performance
  • Modular design
  • OF-DFT-MD interface to create initial configurations for ML based sampling
Change notes:
  • MALA now operates internally in Angstrom consistently
    • Volumetric data that has been created with MALA v1.0.0 can still be used, but unit conversion has to be added to the scripts in question
  • Implemented caching functionality
    • The old post-processing API is still fully functional, but will not use the caching functions; instead, MALA now has a more streamlined API tying calculators to data
  • More flexible data conversion methods
  • Improved Optuna distribution scheme
  • Implemented parallel total energy inference
  • Reduced import time for MALA module
  • Several smaller bugfixes


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