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.

The study is valuable in guiding the design and performance regulation of diboron compounds.

This research highlight showcases the application of block-localized wavefunction method with the XMVB@XACS software package by Xuhui Lin et al. at Central South University.