Now in Early Access

Describe Your Experiment.
We Handle the Rest.

AutOChem is an AI-powered computational chemistry IDE that takes you from molecule to publication-ready results. Describe what you need in plain English — Stacy handles the rest.

Start Free See How It Works

30+

Computation Types Available

Supported Software Packages*

Visualization Render Modes

Features

Everything You Need for
Computational Chemistry

From natural language input to publication-quality results — powered by a team of specialized AI agents.

💬

Natural Language Interface

Just describe what you want to know: "Optimize the geometry of caffeine and calculate its IR spectrum" — AutOChem translates your intent into the right calculation, method, and basis set automatically.

You Optimize the geometry of caffeine and calculate its IR spectrum

⚛ I'll set up a two-step workflow: (1) Geometry optimization with ωB97X-D3/def2-TZVP, (2) Frequency analysis for IR spectrum. I'll use ORCA on your local machine. Estimated time: ~35 minutes.

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Interactive 3D Molecule Editor

Build, import, and manipulate molecules in a fully interactive 3D viewport. Five render modes: ball-and-stick, space-filling, wireframe, stick, and licorice. Freeze atoms, define constraints, and attach fragments with Blender-style controls.

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30+ Computation Types

From geometry optimization and frequency analysis to NMR, TD-DFT, conformer search, transition state search, molecular orbitals, NBO, SAPT, and high-accuracy DLPNO-CCSD(T) — all configurable through an intuitive dialog.

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Rich Results & Visualization

Energy convergence charts, IR/Raman/NMR spectra, conformer distributions, molecular orbital isosurfaces, energy level diagrams, and trajectory animation playback — all generated automatically.

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PubChem Integration & Fragment Library

Search molecules by name via PubChem, import SDF/MOL/XYZ files, and build complex systems using a curated fragment library with alkyl and aryl groups.

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Multi-Software & Flexible Compute

Already have ORCA or Gaussian installed? Just point AutOChem to it — no migrations, no new licenses. Your existing tools, now AI-powered. Or dispatch to a remote HPC cluster via SSH with Slurm support, all from the same interface.

ORCA Gaussian xTB DFTB+ GROMACS CP2K SSH / HPC Slurm

How It Works

Three Steps to Results

From question to answer in minutes — not months of learning.

Describe Your Intent

Type what you want to know in plain English, or set up a computation through the Quick Computation Dialog. AutOChem interprets your question, selects the right method, basis set, and software automatically.

Review & Submit

Stacy presents a clear plan — what will run, which software, estimated time. Approve to submit, or switch to Guided Mode to fine-tune every parameter yourself.

Get Interpreted Results

Get energy convergence plots, IR/NMR spectra, 3D orbital visualizations, and plain-language interpretation. Plus AI-suggested follow-up calculations.

Agent Architecture

A Team of Specialized Agents

10 AI agents collaborate to handle every aspect of computational chemistry — orchestrated by Stacy.

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Stacy

AI Orchestrator

The brain behind AutOChem. Stacy plans multi-step workflows, delegates to specialized agents, and ensures every computation runs correctly.

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Onboarding

Setup & Config

📝

Input Generator

File Creation

✅

Validation

Quality Check

🖥️

Software Selector

Package Choice

🚀

HPC Submission

Job Dispatch

📊

Output Parser

Data Extraction

📈

Visualization

Plots & 3D

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Suggestion

Next Steps

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Troubleshooting

Error Recovery

Why AutOChem

See How We Compare

AutOChem makes computational chemistry accessible to everyone — without sacrificing expert power.

Feature	AutOChem	Manual Workflow	WebMO / Avogadro
AI-Powered Natural Language Input	✓	✗	✗
30+ Built-in Computation Types	✓	✓	~
3D Molecule Editor & Visualization	✓	✗	✓
Remote HPC via SSH	✓	✓	~
Multi-Software Support	✓	✓	~
Automated Result Interpretation	✓	✗	✗
Molecular Orbital Visualization	✓	✗	~
Self-Hosted / Enterprise	✓	✓	✓

Privacy First

Your Research Stays Yours

AutOChem is built for scientists who cannot afford sloppy data handling. We do not retain conversation data beyond the conversation itself. Never sold.

Zero Data Retention

We do not store your molecular inputs, prompts, or generated outputs beyond your session.

Deletion means deletion

When you delete a conversation, the data tied to that conversation is permanently erased. No backups, no recovery.

Never sold

Your research data, chemistry workflows, and usage context are never sold to third parties. Your trust is our priority.

Ready to Transform Your
Research Workflow?

Join the early access program and be the first to experience AI-powered computational chemistry.

Join Early Access

Describe Your Experiment.We Handle the Rest.

Everything You Need forComputational Chemistry