About 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.
Products
Aitomistic Hub
Aitomistic Lab
Models
Agents
News
2026-08-03
MLatom: one-line install, and a more permissive licence
MLatom 3.24.0 installs with a single pip command and is now released under the Apache License 2.0.
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.
2026-07-01
Our Aitomia Framework Is Published in JCTC
Read the paper to see where it started; open Protomia to see where it's going.
2026-06-22
Nature Communications: OMNI-P2x Universal Neural Network Potential for Excited-State Simulations
OMNI-P2x is the first universal neural network potential for ground and excited electronic states for a chemical space of small molecules.
2026-06-01
Protomia 1.0 Catalyst: From Conversation to Scientific Discovery
Protomia 1.0 Catalyst: computational chemistry from conversation to results.
