AI-enhanced computational chemistry
We have been asked countless times when MLatom can support the periodic boundary conditions (PBC). Finally, we have released the new version of MLatom supporting the calculations with periodic boundary conditions! To get it, you can either use MLatom on …
Molecular Raman spectra can now be calculated online with MLatom on the XACS cloud computing platform* using a simple input file: *As of 24 July 2024, only for GFN2-xTB and UAIQM with GFN2-xTB baseline. You can find the frequencies and …
Molecules are always in motion.This motion can be simulated with molecular dynamics approach but it needs many steps to evaluate and is very slow. Just to demonstrate the pain of propagating MD let’s do it by hand for a couple …
Chemistry students learn early that a reaction proceeds from reactants to products via a transition state connecting them. This simple picture does not always hold though. The reactions never pass exactly through the transition state and we must propagate molecular dynamics trajectories …
If you want to use machine learning for potential energy surfaces, one of the biggest obstacles is getting the data to train machine learning potential. We have recently developed the physics-informed active learning protocol for efficient data sampling and training …
Active learning for building data-efficient machine learning potentials Read more »
Choosing a quantum chemical method suitable for your simulations is not an easy task, because you need to balance accuracy andcomputational cost requirements. Unless you use B3LYP all the time, of course. Generally, the more time you spend, the more …
Supercharge your computational chemistry with the universal and updatable AI models Read more »
Molecular IR spectra can now be calculated online with MLatom@XACS with DFT using a simple input file: You can find the frequencies and the corresponding intensities in the output file: You can check out the online tutorial for the theoretical …
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 »
Want to run DFT calculations in an easy way? Search no more! You can easily run DFT calculations online on XACS cloud with simple inputs such as this for geometry optimization. We also provide extensive online tutorials guiding you through various types …
Transfer learning (TL) is an often-used technique in machine learning that helps you train better AI models. It was used to create accurate universal ML models for computational chemistry – AIQM1 (Nat. Commun. 2021, 12, 7022) and ANI-1ccx (Nat. Commun. …
Transfer learning for better AI models with less data Read more »