MLatom is now Apache 2.0 — permissive, commercial-friendly, patent grant included, and the old citation clause is gone. One line on Python 3.9–3.11: pip install -U mlatom Source: github.com/dralgroup/mlatom Docs: aitomistic.com/mlatom #compchem #mlchem #opensource

Find a transition state — just by chatting. One prompt → an NEB path → the TS → its imaginary mode → IRC → the reaction energy diagram. Submitted, monitored & analyzed for you. No commercial QM; powered by AIQM3. Free aitomistic.xyz #compchem #mlchem #AIagents #AI4Science

An example of how you can quickly calculate UV/vis spectra online with #MachineLearning by chatting with #AIAgents Protomia (aitomistic.xyz). #compchem

Our framework, Aitomia, is now published in JCTC! "Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations" doi.org/10.1021/acs.jctc.6c00591 Want the live, ready-to-use system? Try Protomia on the Aitomistic Hub: aitomistic.com/protomia

Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations

We present Aitomia, an agentic framework for AI-driven atomistic and quantum chemical (QC) simulations that helps experts and nonexperts alike set up and run calculations, analyze results, and summari...

doi.org

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

Julia Robinson@robinson-julia.bsky.social · 7mo ago

LLMs are powering a new generation of #AI agents that could open up the field of computational #chemistry, speeding up research & materials discovery. In this piece for @chemistryworld.com I speak to the developers to find out their motivations & aspirations: www.chemistryworld.com/news/ai-agen...

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...

Gradients not needed: ML-driven propagation of nonadiabatic molecular dynamics without reference gradients

The recent development of machine learning (ML) methods for quantum chemistry has tremendously boosted the efficiency of molecular calculations. In this work, we use ML to enable nonadiabatic molecula...

doi.org

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

Post from Prof. Pavlo O. Dral - YouTube

I have had the great pleasure to give an online lecture, “Machine Learning applied to Molecular Dynamics,” in the Advanced Techniques on Molecular Dynamics c...

youtube.com

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...

Chemical Science@chemicalscience.rsc.org · 11mo ago

Issue 35 is here! #ChemSciCovers Our front cover this week features Pavlo O. Dral et al 🤩 'AIQM2: organic reaction simulations beyond DFT' 🔗 doi.org/10.1039/D5SC... pavlodral.bsky.social aitomistic.com

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!

Pavlo O. Dral@pavlodral.bsky.social · 12mo ago

AIQM2 just got published in @chemicalscience.rsc.org ! This #ML method's high speed, competitive accuracy, and robustness enable organic reaction #compchem simuls beyond what is possible with the popular DFT methods. It can be used for TS opt and dynamics, often with chem. accuracy.

🆕 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!

Pavlo O. Dral@pavlodral.bsky.social · 12mo ago

Only a few days left for the early-bird registration to the Symposium on Machine Learning and Quantum Chemistry #SMLQC 2025 www.smlqc2025.com ! Organized by the one and only Konstantinos Vogiatzis #ml #compchem #mlchem #aichem

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 .