Please consult with Features for an overview of MLatom capabilities. This page provides details on how to use MLatom for various types of calculations.

A brief view of the MLatom program

Installation and usage

Installation with pip

One way to install MLatom is to use command:

python3 -m pip install -U MLatom

Then you can use MLatom by simply running command:

mlatom [options]

Installation from a zipped package

Alternatively, you can download a zipped package with MLatomPy (requires Python 3.7+) and a statically compiled binary of MLatomF and for Linux systems. These files can be unpacked in any directory and used directly without any modifications to the environment variables etc. You may need to make files executable by using command line option chmod +x MLatomF

Please check this link for more detailed installation guide.


ML tasks and methods

Data set tasks

ML algorithm, descriptors, model evaluation, hyperparameter tuning

Interfaces to third-party programs


See our Support page for more information