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!
