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 »

MLatom@XACS is a powerful tool for training and using machine learning potentials. It supports a wide variety of representative potentials. These potentials include: ·Equivariant neural network MACE ·Popular ANI with a good cost/performance ratio ·Kernel methods such as KREG and …

Training and using machine learning potentials with MLatom@XACS Read more »

My review ‘AI in computational chemistry through the lens of a decade-long journey’ was published open access as an invited Feature Article in Chemical Communication. It gives a perspective on the progress of AI tools in computational chemistry through the …

Chem. Commun. Feature Article: “AI in computational chemistry through the lens of a decade-long journey” Read more »

AI-accelerated nonadiabatic dynamics reduces the cost of the ab initio simulations of nonlinear time-resolved spectra. We have developed a robust protocol and demonstrated its feasibility for calculating stimulated emission contributions in transient absorption pump–probe and 2D electronic spectra of pyrazine. …

Artificial-Intelligence-Enhanced On-the-Fly Simulation of Nonlinear Time-Resolved Spectra Read more »

Single-point calculations can be performed with various models and methods in MLatom including: For more details on the models in MLatom, please check an overview. Here we will illustrate how to calculate isomerization energy of sugar in ISOL24 with different types of methods …

Tutorial on single-point calculations with MLatom@XACS Read more »

Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou. MLatom 3: A …

MLatom 3 for AI-enhanced computational chemistry: JCTC paper and online tutorial Read more »