AI-enhanced computational chemistry
You can now use MLatom to perform TDDFT and TDA calculations with MLatom and parse Gaussian output files.This can be useful for UV/vis spectra simulations via single-point convolution and nuclear-ensemble approach (NEA).We also welcome a new contributor to MLatom: Vignesh Kumar …
TDDFT and TDA calculations + parsing of Gaussian output files Read more »
In our latest tutorial we show how MLatom can be used to simulate UV/vis spectra via single-point convolution and nuclear-ensemble approach (NEA). ML can also be used to increase precision of the NEA spectra at reduced cost. You can watch the detailed introduction and demonstration in the video. All …
Theoretical IR (infrared) spectroscopy is a powerful tool for assisting chemical structure identification. However, approaches based on quantum chemical calculations suffer from either high computational cost (e.g., density functional theory, DFT) or insufficient accuracy (semi-empirical methods). Hence, we introduce a new …
ML-enhanced Fast and Interpretable Simulation of IR Spectra Read more »
Density functional theory (DFT) methods are by far the most popular approaches for electronic structure calculations. However, the “best” functional remains elusive despite the increasing variety of functionals and continuous efforts to improve their computational accuracy. In our work published in Advanced …
Adv. Sci.: The Best DFT Functional Is the Ensemble of Functionals Read more »
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 »