News

2026-08-21

Science Done on a Machine by a Machine: AI Agents in Computational Chemistry

A Perspective surveying 49 agentic systems for computational chemistry to a cutoff of 8 August 2026: what they do, how much of a study each is handed, what runs them, how much of it a reader can actually obtain — and where this is heading.

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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.

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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.

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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.

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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.

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2026-06-01

Protomia 1.0 Catalyst: From Conversation to Scientific Discovery

Protomia 1.0 Catalyst: computational chemistry from conversation to results.

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2026-03-26

Introducing Protomia – Be the First To Try Out the Alpha Version

Protomia builds on the ideas introduced in Aitomia: faster responses, clearer file and folder structure, detailed logs, and improved stability.

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2025-12-01

Aitomistic Updates: One to Rule Them All——A Universal Interatomic Potential Learning across Quantum Chemical Levels

Our all-in-one learning strategy elegantly solves this problem by simultaneously training a potential on different datasets.

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2025-11-24

Aitomistic Updates: Tools for analyzing your simulations

In this week’s newsletter, we’d like to highlight a powerful feature of MLatom (an open-source software supported by Aitomistic) as a tool for analysis of your calculations, e.g., with Gaussian.

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2025-11-17

Aitomistic Updates: Conical Intersection Optimization, Langevin Thermostat MD, and New Active Learning Research

In this weekly briefing, you will learn about the aitomistic updates, including implementations in the newly released open-source MLatom 3.19.1, a new publication, and a preview of upcoming course updates and features for premium users.

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2025-11-10

Aitomistic Updates: IRC Calculations, AIQM3, and New ML Research

Here is your weekly dose of exciting updates around aitomistic simulations from our team, including IRC, a video lecture and new publication, and preview of upcoming features.

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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.

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2025-08-16

Chemical Science: “AIQM2: Organic Reaction Simulations Beyond DFT”

It can be used for TS structure search and reactive dynamics, often with chemical accuracy.

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2025-08-11

Living Course on Aitomistic (AI + Atomistic) Computational Chemistry

This continuously updated course is created and maintained by an active, internationally recognized expert in the field.

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2025-07-30

JPCA: accurate and affordable IR spectra with AIQM

We published a paper in JPCA about the accurate and affordable simulation of gas-phase infrared spectra with AIQM models.

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2025-07-15

Free Academic Access to Computational Chemistry & AI (July 2025 Edition)

The July 2025 Edition of the hands-on online course Computational Chemistry & AI by Pavlo O. Dral is now available free of charge for academic users.

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2025-06-05

npj Comput. Mater.: Efficient Machine Learning Protocol For Accelerating Trajectory Surface Hopping Dynamics

The protocol introduces a new machine learning interatomic potential based on multi-state learning and accelerated sampling of the critical regions near conical intersections.

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2025-05-19

Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations

A user-friendly intelligent assistant with expert knowledge in AI-driven atomistic (“aitomistic”) and quantum chemical simulations.

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2025-05-15

Meet OMNI-P2x — the First Universal ML Potential for Excited States!

Are universal machine learning potentials for excited states possible? We’re excited to share: they are possible. We’ve built the first-ever universal excited-state potential — OMNI-P2x.

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2025-05-06

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!

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