Published June 2, 2025 | Version v1.4.0
Software Open

MALA

Authors/Creators

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

Description

New features

  • Pre- and postprocessing for elemental mixtures added
    • MALA can now natively handle multielement systems (both with bispectrum and ACE descriptors, see below)
    • This feature is still tested in production, so now extensive documentation exists at this point
  • Splitting along the energy axis now supported
    • This massively reduces the data cost for systems including core electrons
  • ACE descriptors implemented, require specific LAMMPS version to function
    • More details will be described in upcoming paper
    • Currently, now GPU calculation available
  • Descriptors can now be calculated on-the-fly
    • This is especially useful in the GPU-accelerated case, since the GPU calculation of the descriptors is typically very fast and can be done directly before the training
    • Through this functionality, descriptor related hyperparameters can be fixed more easily

Changes to API/user experience

  • DataScaler are now saved in .json format
  • MALA tested up to Python 3.13.3

Fixes

  • Fixed bug that broke DDP performance
  • Several smaller internal API fixes
  • Improved CI

Notes

If you use this software, please cite it using these metadata.

Files

mala-project/mala-v1.4.0.zip

Files (857.4 kB)

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Additional details

Related works

Is supplement to
Software: https://github.com/mala-project/mala/tree/v1.4.0 (URL)

Software

Repository URL
https://github.com/mala-project/mala