AI-enhanced computational chemistry
Recently, we published a paper in JOC about the surprising dynamics phenomena in the Diels–Alder reaction of fullerene C60. The AI-accelerated molecular dynamics uncovers that in a small fraction (10%) of reactive trajectories, the diene molecule (2,3-dimethyl-1,3-butadiene) is roaming around …
JOC: Surprising dynamics phenomena in the Diels–Alder reaction of C60 uncovered with AI Read more »
A year ago, we released MLatom 3, making MLatom the fully-fledged Python package. This shift endowed MLatom with much of its current flexibility that also allowed us to rapidly do method development and new implementations: in one year we had …
Quasi-classical molecular dynamics (also known as quasi-classical trajectories (QCT)) accounts for the zero-point energy (ZPE) in contrast to classical dynamics and is very popular in studying chemical reactions (see, e.g., works by Houk et al. in PNAS 2012, 109, 12860 and J. Am. …
Quasi-classical trajectories to study reaction mechanisms like in PNAS and JACS papers! Read more »
Check out our tutorial on AIQM1!
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 »
In this tutorial we show how to optimize molecular geometries with MLatom. Here, only the optimization of the minima is shown and the optimization of the transition states will be shown elsewhere (for now, please check out the manual). For the …
Tutorial on geometry optimizations with MLatom@XACS Read more »