Aitomistic

Elevate your aitomistic simulations
Atomistic simulations ⦁ Powered by AI

[Aitomistic @aitomistic]

MLatom 3.25: ultra-efficient fine-tuning of its universal machine learning potentials (AIQM, OMNI-P, ANI, ...) on your own data.

On ethanol: 35 geometries, 1.37 → 0.67 kcal/mol against its target, 10-30 s per run.

pip install --upgrade mlatom

#compchem #mlchem #opensource

[Aitomistic @aitomistic]

Check out this perspective on agents for computational chemistry. You can try Protomia agents on the Aitomistic Hub at https://t.co/H9XKxoJp5j!

See https://t.co/VWzB5pgca0 for what it can do.

[Pavlo Dral @PavloDral]

Science Done on a Machine by a Machine: #AIAgents in #CompChem

Perspective by me, Hassan Nawaz, and Arif Ullah: https://t.co/9Cjz9WTEp5 (if we missed your agents, let us know, and we can update our later versions)

[Aitomistic @aitomistic]

@namankatyal14 indeed, working on that! you can give it a try, it should know dimer method already :D

[Aitomistic @aitomistic]

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: https://t.co/C5Pr4sfyVc
Docs: https://t.co/MJKBZ53syy

#compchem #mlchem #opensource

[Aitomistic @aitomistic]

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: https://t.co/H9XKxoJp5j
#compchem #AIagents #AI4Science

[Aitomistic @aitomistic]

An example of how you can quickly calculate UV/vis spectra online with #MachineLearning by chatting with #AIAgents Protomia (https://t.co/H9XKxoJp5j). #compchem

[Aitomistic @aitomistic]

Our framework, Aitomia, is now published in JCTC!

"Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations" https://t.co/HCWhi4U74z

Want the live, ready-to-use system? Try Protomia on the Aitomistic Hub: https://t.co/uyMiCDzzDs

[Pavlo Dral @PavloDral]

A great piece by @robinson_julia in
@ChemistryWorld on how #AIagents will democratize #compchem. Soon, manual QC inputs will feel like building pyramids. Students already start by chatting with Aitomia at https://t.co/Pq9sKZGkpF. Gen-2 coming soon.

https://t.co/N3OvYsba2Y

[Aitomistic @aitomistic]

Have you ever wanted to use cutting-edge #compchem methods, such as QD-NEVPT2, to propagate NAMD but were stopped by the lack of available energy gradients? If so, check out our new preprint by @mikolajmartyka , J. Jankowska, H. Lischka, and
@PavloDral : https://t.co/rqhZDpoMwj

[Aitomistic @aitomistic]

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? 💬
#QuantumChemistry #AI4Science #ML

[Aitomistic @aitomistic]

Turn your Gaussian outputs into interactive reports with MLatom! 🚀Visualize molecules, plot spectra, and create shareable notebooks—streamlining computational chemistry workflows instantly.
👉https://t.co/qfGjNyM2DP

#compchem #MLatom #AIChem #Gaussian #OpenScience #Jupyter

[Aitomistic @aitomistic]

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 https://t.co/59UA5hN4RC
#compchem #molecular

[Aitomistic @aitomistic]

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 #research
👉Learn more at: https://t.co/B24ICxJkPk

[Aitomistic @aitomistic]

IRC Calculations Now Available Online at Aitomistic Hub on https://t.co/H9XKxoJp5j !
🔬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
👉https://t.co/ZEsdNQWE0V

[Aitomistic @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 https://t.co/UVQAS0Nftm

[Aitomistic @aitomistic]

Thrilled to share our ICCOC 2025 achievements! Prof. Pavlo Dral presented our latest AI-driven chemistry research. 🚀Congrats to Yuxinxin Chen for winning the Best Poster Award! 🏆Our AI platform makes atomic simulations accessible. Explore: https://t.co/QgTAMB3tfM #compchem #AI

[Aitomistic @aitomistic]

Poster on Aitomia presented by Hassan Nawaz at #MDMM25, where @PavloDral 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 https://t.co/H9XKxoJp5j

[Aitomistic @aitomistic]

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 ( https://t.co/H9XKxoJp5j )
Detailed tutorial: https://t.co/XQdLU7NjwB
Paper on AIQM2: https://t.co/NhFzsPbwPI

[Aitomistic @aitomistic]

On the Aitomistic Hub at https://t.co/H9XKxoJp5j 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.

[Aitomistic @aitomistic]

On the #Aitomistic Hub (https://t.co/H9XKxoJp5j), 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.