Elevate your aitomistic simulations
Atomistic simulationsPowered by AI
Launch Aitomistic HubWhat is Aitomistic
Aitomistic provides cutting-edge AI solutions for atomistic simulations, built on decades of expertise in quantum chemistry, machine learning, and computational science. Our tools empower researchers by making simulations accurate, fast, and accessible, supported by flexible deployment options and tailored training programs—all developed with the highest scientific rigor to bridge advanced research and practical applications.
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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!
