AI-enhanced computational chemistry
Another year flew by like a comet. And what a year it was! This year was packed full of updates from my group and, of course, MLatom, which is at the center of our research. MLatom provides us with a …
Highlights of the Year 2024! Last Weekly Update? Read more »
The new release of MLatom, version 3.16.1, provides an interface to DFTB+ and performance improvements. So even if you are not interested in DFTB, please upgrade your MLatom installation for faster calculations via pip: New release allows seamless execution of …
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 »
AIQM2 is the long-awaited successor of the highly successful AIQM1 (see Nat. Commun. paper). It has overall improved accuracy and much better performance for transition states, where it produces high-quality geometries and barrier heights: it is better than B3LYP/6-31G* but orders of …
AIQM2 is out: better and faster than B3LYP for reaction simulations! 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 …
XACS team in collaboration with Mario Barbatti and groups in Warsaw University and Zhejiang lab has recently published a paper in JCTC about the versatile Python implementation of surface-hopping dynamics. This implementation is based on a powerful MLatom ecosystem for …
JCTC: Surface hopping dynamics with QM and ML methods Read more »
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 »
MLatom 3.4.0 has been released on 29.03.2024. This release is a major release with usability improvements: Contributed to this release: Pavlo O. Dral, Yuxinxin Chen, Fuchun Ge, and Yi-Fan Hou.