Data in MLatom’s Python API
Data is cornerstone of MLatom as it is a data-driven package. To truly unlock the potential of MLatom, you need to master handling of data with its Python API. In our online tutorial, we give a primer into MLatom’s data …
Not sure which DFT functional to choose? Choose them all!
Not sure which DFT functional to choose for your calculations? Choose them all! (Or at least as many as you can)…To be precise, use the ensembles of the DFT functionals as we recently suggested. These ensembles combine predictions from multiple …
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Finally! Periodic boundary conditions in MLatom
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 simulations online!
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 …
Directly learning molecular dynamics!
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 …
Simulating ambimodal reactions online!
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 …
Active learning for building data-efficient machine learning potentials
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 …
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Supercharge your computational chemistry with the universal and updatable AI models
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 …
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Molecular IR spectra simulations online!
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 …
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 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 …
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