Our active learning protocol for accelerating surface hopping dynamics with machine learning is now available in MLatom 3.10!

To truly unlock the potential of MLatom, you need to master handling of data with its Python API.

The DFT ensembles are now available in MLatom as described in our online tutorial.

You can do single-point calculations, geometry optimization, and molecular dynamics with PBC.

It plays a significant role in enhancing our understanding of various chemical phenomena.