IRC Calculations Now Available Online at Aitomistic Hub on aitomistic.xyz !
🔬Key features:
-Simple setup: 3 lines in an input file or a few lines in a Python script
-Rich plotting and analysis capabilities
-Detailed tutorial available online
👉 aitomistic.com/mlatom/tutor...

#IRC #MLatom #Aitomistic

A quick video demonstrating the key steps in the manual #compchem calculation of the reaction barrier and energy with AIQM2 using #MLatom online on the #Aitomistic Hub ( aitomistic.xyz ).
Detailed tutorial: mlatom.com/docs/tutoria...
Paper on AIQM2: doi.org/10.1039/D5SC...

On the #Aitomistic Hub at aitomistic.xyz you can also launch Jupyter Lab, giving you easy access to the tools convenient for #AI/#ML method development and analysis of the #compchem calculations.

On the #Aitomistic Hub (aitomistic.xyz), you can easily visualize your XYZ file in the web browser and check the geometry.

A handy feature is that, via a couple of mouse clicks, you can request geometry optimization or other typical #compchem tasks with #ML models.

Autonomous #compchem calculations of Raman spectra with Aitomia's #AI #agent on the #Aitomistic Hub at aitomistic.xyz
Here, it generates the xyz structure based on the user's prompt, then submits the Raman spectrum calculations, and retrieves the spectrum:

a great conference on topics around hashtag #aitomistic (AI + atomistic) simulations!

#aichem #compchem intelligent assistant Aitomia for #Aitomistic (AI+aitomistic) & quantum chemical simulations
More info at: mlatom.com/aitomia