MLatom
It is an open-source program package that leverages the power of AI to enhance computational chemistry. The package supports many AI and quantum chemical methods and the users can also train their AI models to perform a wide variety of simulations.
Highlights
Chem. Commun. Feature Article: AI in computational chemistry through the lens of a decade-long journey
It gives a perspective on the progress of AI tools in computational chemistry through the lens of his decade-long contributions put in the wider context of the trends in this rapidly expanding field.
AI-enhanced nonlinear time-resolved spectra assisted by MLatom@XACS
AI-accelerated nonadiabatic dynamics reduces the cost of the ab initio simulations of nonlinear time-resolved spectra.
MLatom@XACS for AI-enhanced computational chemistry: JCTC paper and online tutorial
MLatom 3 is a program package designed to leverage the power of ML to enhance typical computational chemistry simulations and to create complex workflows.