Find a transition state — just by chatting (Protomia 2.6.0)

Transition states decide whether — and how fast — a reaction happens, and locating them has always taken care: setting up inputs, choosing a sensible initial guess, and verifying the result.

The latest Protomia (2.6.0) adds a transition-state search you can drive in plain language. You describe the reaction, and the AI agents run the workflow — a nudged-elastic-band path search, transition-state optimization, a frequency check, an IRC, and the reaction energy diagram — and report back. Here is a complete worked example.

One prompt, the whole workflow

Take the classic umbrella inversion of ammonia (NH₃) — the flip where the nitrogen turns inside-out. The entire request was one sentence:

find the transition state for the umbrella inversion of ammonia, confirm the imaginary frequency, and run an IRC

From there, the agents automatically:

1. Built the reaction path with a force-relaxed CI-NEB search and located the transition state at the top of the barrier — plotting the energy profile.

2. Confirmed it's real — exactly one imaginary frequency (−871.1 cm⁻¹), and the mode is the umbrella flip (H atoms through the N plane). Verdict: VALID TS.

3. Traced the path with an IRC in both directions, confirming the TS connects the two pyramidal minima, and plotted the energy along the way.

The numbers

• TS energy: −56.4985 Hartree
• Imaginary frequency: −871.1 cm⁻¹
• Forward barrier: 6.1 kcal/mol — close to the experimental ~5.8 kcal/mol
• IRC connectivity: reactant ↔ TS ↔ product ✓

A few things worth noting

• Chat-driven and fully automatic — one plain-language request set up and ran every step above; the agents submit the jobs, wait for them, and analyse the results in the background.
• Powered by AIQM3 — this example was run with our AIQM3 models, and the computed barrier lines up with experiment.
• Runs online — no local installation; register and try it in the browser.

Try it — free on the Aitomistic Hub: https://aitomistic.xyz/