MALA

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)

Features

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

Notes

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

Name	Size	Download all
mala-project/mala-v1.1.0.zip md5:f51c0f77ea96008346ce3000141a0b3b	492.4 kB	Preview Download