Our recent article in npj Computational Materials presents an efficient ML protocol for accelerating trajectory surface hopping dynamics, while tackling many key issues making machine learning of excited states difficult. The protocol introduces a new machine learning interatomic potential based …
Are universal machine learning potentials for excited states possible? Such a potential would be a major breakthrough — enabling key applications like the design of advanced photomaterials. We’ve already seen successful universal potentials for ground states — ANI-1ccx, MACE-OFF, our …
Meet OMNI-P2x — the First Universal ML Potential for Excited States! Read more »
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. This implementation is based on a powerful MLatom ecosystem for …
JCTC: Surface hopping dynamics with QM and ML methods Read more »
MLatom@XACS makes AI-enhanced computational chemistry more accessible and supports both ground- and excited-state simulations with quantum mechanical methods, machine learning, and their combinations. We are happy to announce that we will release the new upgraded version of MLatom 3.3.0 that …
Surface hopping dynamics with MLatom is coming: Join online broadcast! Read more »
Mario Barbatti, his group and collaborators published an update on Newton-X – a popular open-source platform for surface hopping and nuclear ensembles. An update include extension of the Newton-X platform to supervised (with our MLatom platform) and unsupervised learning (with ulamdyn). The paper is also open access and appeared in the Journal of Chemical Theory and Computation.
My book chapter shows in a tutorial way how to use machine learning to assist quantum chemistry research.
We demonstrate that deep learning can be used to perform pure machine learning nonadiabatic excited-state dynamics of molecular systems.
Machine learning paves the way for massive simulations of nonadiabatic excited-state molecular dynamics.