One-year overview: from MLatom 3.0 to 3.10
A year ago, we released MLatom 3, making MLatom the fully-fledged Python package. This shift endowed …
News
JCTC: Surface hopping dynamics with QM and ML methods
XACS team in collaboration with Mario Barbatti and groups in Warsaw University and Zhejiang lab has …
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JPCL | Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training
A machine learning potential with low error in the potential energies does not guarantee good performance …
VISTA: Towards more accessible excited-state simulations with AI
I have presented on March 20, 2024, the ongoing journey towards making excited-state simulations more accessible …
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Surface hopping dynamics with MLatom is coming: Join online broadcast!
MLatom@XACS makes AI-enhanced computational chemistry more accessible and supports both ground- and excited-state simulations with quantum …
Surface hopping dynamics with MLatom is coming: Join online broadcast! Read more →
MLatom 3.2.0 released
We are happy to announce that MLatom 3.2.0 is released on 19.03.2024. See the full release …
Chem. Commun. Feature Article: “AI in computational chemistry through the lens of a decade-long journey”
My review ‘AI in computational chemistry through the lens of a decade-long journey’ was published open …
Artificial-Intelligence-Enhanced On-the-Fly Simulation of Nonlinear Time-Resolved Spectra
AI-accelerated nonadiabatic dynamics reduces the cost of the ab initio simulations of nonlinear time-resolved spectra. We …
MLatom 3 for AI-enhanced computational chemistry: JCTC paper and online tutorial
The capabilities of MLatom 3 are described in the paper published in the J. Chem. Theory …
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Editorial on the Special Topic “Modern semiempirical methods” published in JCP
Our editorial on the Special Topic “Modern semiempirical methods” was published in JCP. We overview contributions …
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