Current release is MLatom, version 1.0.

Version 1.0

Released on 19.04.2019.

Features

Manual

Citation:

Pavlo O. Dral, MLatom: A Program Package for Quantum Chemical Research Assisted by Machine Learning. J. Comput. Chem.2019, 40, 2339–2347. DOI: 10.1002/jcc.26004.

Pavlo O. Dral, MLatom: A Package for Atomistic Simulations with Machine Learning, version 1.0. Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany, 2013–2019. http://MLatom.com.

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What’s new?

  • Added wrapper python routine MLatom.py for high-level tasks
  • Much faster code for training kernel ridge regression models
  • New features:
    • permutationally invariant kernel
    • sorted variant of RE molecular descriptor (vector {req/r})
    • self-correction scheme
    • option for saving XYZ geometries with atoms sorted by nuclear repulsions
    • options for providing names of files with user-defined indices of various subsets
  • Bug fixes:
    • testing and training indices generated and saved to text files with sample sampling=random options (i.e. when no ML calculations were performed per se) were not randomly sampled. This bug did not affect ML operations.
    • In case of CVtest option and hyperparameter optimization , if the user requested to save files with indices for sub-training and validation sets, these files were generated only for one combination of cross-validation parts.

Version 0.92, revision 102

Released on 07.10.2018.

Features

Manual

Citation:

Pavlo O. Dral, MLatom: A Package for Atomistic Simulations with Machine Learning, developmental version 0.92, revision 102. Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany, 2013–2018. http://MLatom.com.

License agreement