This work showcases the application of the block localized wave function (BLW) method to explain the impact of solvents on the strength of coordinate covalent and ionic bonds.

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.