We have been asked countless times when MLatom can support the periodic boundary conditions (PBC). Finally, we have released the new version of MLatom supporting the calculations with periodic boundary conditions!

To get it, you can either use MLatom on XACS cloud computing or upgrade your local installation with 

pip install --upgrade mlatom

You can do single-point calculations, geometry optimization, and molecular dynamics with PBC as described in the online tutorial. Note that this feature is currently limited to different kinds of the ANI machine learning potentials. We are planning to extend it to more quantum chemical and machine learning methods.

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If you want to learn more about AI-enhanced computational chemistry, you can check out our new hands-on online mini-course, perfectly suitable for both beginners and experts wanting to upgrade their computational tools.