XMVB

MLatom 3.2.0 is released!

Published Time: 2024-03-20 21:29:09

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.

You can check out https://xacs.xmu.edu.cn/docs/mlatom/releases.html for more information.