MLatom 3.2.0 released

We are happy to announce that MLatom 3.2.0 is released on 19.03.2024. See the full release notes for details.

How to get it?

Download zip, check this version on PyPI and GitHub.

pip install mlatom==3.2.0

What’s new?

This is a major release with many new features, usability and performance improvements, and bug fixes. In short, we:

• implemented energy-weighted training of ANI machine learning potentials
• implemented diffusion Monte Carlo
• made AIQM1 on the XACS cloud much faster and more stable
• made frequency calculations more robust
• improved ORCA interface
• implemented CCSD(T)*/CBS calculations for charged and open-shell species
• implemented geometry optimization with constraints