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

Proud to be featured on the front cover of @chemicalscience.rsc.org !

You can run #compchem simulations with the featured AIQM2 online at aitomistic.xyz (free) as described in extensive tutorials in mlatom.com/docs/tutoria...

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...

🚀 MLatom 3.18.3 released!
Updates include:
✨ MACE-OFF model zoo interface
✨ Raman spectra plots (Python)
✨ Extended ML model for 2-photon absorption spectra

📄 Notes: mlatom.com/docs/release...

🔗 aitomistic.xyz

It is always nice to see creative ways the users apply our methods and software (UAIQM & #MLatom) to solve their #compchem problems:

www.sciencedirect.com/science/arti...

You can use them online too at the @aitomistic.com
Hub.

🚀 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

Did you know that you can conveniently complete the hands-on exercises on #compchem, #mlchem, #ml, #ai, #aichem online via a web browser on Aitomistic Hub? That is, on the same platform where the courses are hosted.

aitomistic.com/en/sub/course

Try AIQM2 out on Aitomistic Hub aitomistic.xyz and see for yourself how accurate, fast, and robust it is!

🆕 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

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

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

🎓 The #compchem & #AI (July 2025) course by @pavlodral.bsky.social is now FREE for academic users!

Learn ML tools for atomistic simulations — hands-on & updated.

Access via 👉 aitomistic.xyz
Details 🔔 dr-dral.com/aicompchem_c...
#mlchem #aichem #AcademicFree

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 .

Welcome to try Aitomia on Aitomistic Hub at aitomistic.xyz (free registration and generous trial!). Please share your experiences so we can improve the next version!

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!

👋 Hello Bluesky!
We’re Aitomistic — building fast, accurate, and trustworthy #AI tools for #compchem and materials science.

At the heart of our portfolio is the Aitomistic Hub — our flagship cloud platform with intelligent assistants and ready-to-use AI models.

🌐 aitomistic.com