We have recently developed the physics-informed active learning protocol for efficient data sampling and training potentials from scratch as described in this preprint.

we provide the platform with universal and updatable AI models – UAIQM for short.

This mini-course gives a practical introduction into computational chemistry and artificial intelligence (AI).

Molecular IR spectra can now be calculated online with MLatom@XACS with DFT using a simple input file.

XACS team in collaboration with Mario Barbatti and groups in Warsaw University and Zhejiang lab has recently published a paper in JCTC about the versatile Python implementation of surface-hopping dynamics.