Elevate your aitomistic simulations
Atomistic simulationsPowered by AI
Launch Aitomistic HubAbout Us
Aitomistic delivers cutting-edge AI solutions for atomistic simulations, based on many-year research of the company's experts in quantum chemistry, machine learning, and computational science. Founded on the pioneering vision of field leaders, we empower researchers with state-of-the-art tools that make simulations accurate, fast, and trustworthy—while ensuring accessibility and ease of use.
Our mission extends beyond software: we provide customizable solutions, from private installations on high-performance clusters to a user-friendly browser-based platform ideal for education and collaboration. Additionally, we offer tailored training programs—workshops and courses designed to accelerate adoption and mastery of our technology.
Every tool we develop adheres to the highest standards of scientific rigor, bridging the gap between advanced research and practical, scalable applications.
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Aitomistic Hub
Aitomistic Lab
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News
2026-07-15
Find a transition state — just by chatting (Protomia 2.6.0)
One prompt → NEB path → the TS → imaginary mode → IRC → the reaction energy diagram.
2025-12-01
Aitomistic Updates: One to Rule Them All——A Universal Interatomic Potential Learning across Quantum Chemical Levels
Have you ever wondered how to train a neural network potential if you have several datasets generated at different levels of theory? Our all-in-one learning strategy elegantly solves this problem by simultaneously training a potential on different datasets. The resulting potentials can make predictions targeting different levels of theory.
2025-11-17
Aitomistic Updates: Tools for analyzing your simulations
Our all-in-one learning strategy elegantly solves this problem by simultaneously training a potential on different datasets.
2025-08-21
Aitomia: Reaction simulation in 5 minutes without human help
This Deep Thinking mode, enabling increasingly complex autonomous computational chemistry simulations, is already enabled for selected users on the Aitomistic Hub.
2025-07-15
Aitomistic Hub Launched!
Beta version is live! Try it now and be among the first to explore the latest features—early adopters who provide feedback will get a chance at free perks and discounts for future versions!
