A great piece by @robinson-julia.bsky.social in @chemistryworld.com on how #AIagents will democratize #compchem. Soon, manual QC inputs will feel like building pyramids. Students already start by chatting with Aitomia. Gen-2 coming soon. Check out the older version online at aitomistic.xyz

Have you ever wanted to use cutting-edge #compchem methods to propagate NAMD simulations, such as QD-NEVPT2, but were stopped by the lack of available energy gradients? If so, check out our new preprint by M. Martyka, J. Jankowska, H. Lischka, and @pavlodral.bsky.social : doi.org/10.26434/che...

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

Our co-founder, Prof. Pavlo Dral, shared his expertise on ML for Molecular Dynamics in a recent lecture. A deep dive into how MLIPs are accelerating simulation and enabling new discoveries. Great insights! 👨‍🏫👏 👉Check out the lecture youtube.com/post/UgkxW68... #compchem#molecular#machinelearning#AI

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

Here is our weekly updates of exciting updates around aitomistic simulations, including IRC, a video lecture and new publication, and preview of upcoming features. More details at www.aitomistic.com/en/sub/aitom...

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

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...

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