Struggling with multi-level quantum chemistry datasets?😫 OMNI-P1 solves it!🌟

This single neural network covers DFT to CCSD(T) accuracy.

Ready for geometry optimization & MD in MLatom. 🧪Try it on Aitomistic Hub! What should we improve next? 💬

#AI4Science #compchem #MachineLearning #OpenScience

Turn your Gaussian outputs into interactive reports with MLatom! 🚀 This tool helps you visualize molecules, plot and compare spectra, build ML-ready databases, and share interactive notebooks directly from your computational results.

👉See how: mlatom.com/misc/ita.html

#compchem #AIChem #Gaussian

Here are our Aitomistic weekly updates featuring conical intersection optimization, Langevin thermostat MD, and new active learning research, plus a preview exclusive features for Premium users. #CompChem #AI #MD #Premium
👉Learn more at: www.aitomistic.com/en/sub/aitom...

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

Thrilled to share our team's achievements at ICCOC 2025! Prof. Pavlo Dral presented our latest AI-driven computational chemistry research. Congrats to Yuxinxin Chen for winning the Best Poster Award! 🏆

Our AI platform makes atomic simulations accessible to all.💪 Explore at aitomistic.com

Poster on Aitomia presented by Hassan Nawaz at #MDMM25, where @pavlodral.bsky.social also gave a talk on Aitomia.

Showcasing Aitomia's ability to autonomously design #compchem workflows with #AIagents, such as calculating reaction thermochemistry and spectra, on aitomistic.xyz

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.

Want to run #compchem simulations with state-of-the-art AI models? It is very simple with MLatom input files.

For example, geom opt in MLatom with AIQM2 takes just 3–4 lines.

Run it online 👉 aitomistic.xyz
More: mlatom.com/docs/tutoria...

🚀 Autonomous #compchem by #AI is here, not future.

In our demo, Aitomia on Aitomistic Hub computed the Diels–Alder reaction energy & thermodynamics from scratch in 5 min on 1 CPU—same accuracy as manual setup, but 4× faster & zero human cost.

🔗 aitomistic.xyz

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:

Calculating IR spectra is as easy as a few mouse clicks on Aitomistic Hub!
The calculations are fast and accurate due to the use of AIQM2, recently published in Chemical Science.
Visit aitomistic.xyz for such calculations (registration free).
#compchem #mlchem #aichem

🆕 Pre-Register: Living Course on Aitomistic (#AI + Atomistic) #compchem 🚀
📚 Self-paced + interactive like webinars
🧪 Hands-on via Aitomistic Hub
Continuously updated by @pavlodral.bsky.social
Info & signup 👉 www.aitomistic.com/en/sub/livin...

#mlchem #aichem #ml

Theoretical study on accurate and affordable molecular IR spectra calculations with the AIQM methods available on our Aitomistic Hub (aitomistic.xyz) was recently published in J. Phys. Chem. A.
Paper: doi.org/10.1021/acs....
Video recap: youtu.be/hkzM5qC8njI
#compchem #mlchem #aichem

Did you know that you can run advanced #ML and common DFT #compchem calculations on Aitomistic Hub at www.aitomistic.xyz via simple MLatom input files?
Submitting MLatom Python scripts or launching Jupyter notebook also works!

Detailed tutorials at mlatom.com/docs .

It is astonishing how #AI has advanced #compchem simulations! Now you can chat with our AI assistant, Aitomia, and ask it to calculate, e.g., the IR spectrum of a molecule, which it will execute in seconds with state-of-the-art #ML models.

Try it at aitomistic.xyz with free registration!