Protomia 1.0 Catalyst: From Conversation to Scientific Discovery
An AI research agent for computational chemistry.
Protomia 1.0 Catalyst is now live on the Aitomistic Hub. Protomia is an AI research assistant for computational chemistry, and Catalyst is its first full release in the direction of autonomous computation and knowledge distillation. It brings AI into real research workflows, supporting DFT calculations, ML-potential simulations, cluster job management, literature analysis and research writing. You can start calculations in natural language, check job status, summarize results, distil conclusions, and produce reports and papers.
Try Protomia on the Hub at aitomistic.xyz.
What Protomia Catalyst can help you do
1. Run calculations and simulations
You can tell Protomia what you want to calculate in plain language. It prepares the inputs, runs the calculation, and reads the outputs back to summarize them. Supported molecular tasks include single-point calculations, geometry optimization, transition-state search, frequencies, IR and Raman, UV-Vis, thermochemistry, and reaction-energy calculations.
In supported compute environments, Protomia can submit jobs and monitor their status, and report back when a calculation finishes. You can start work, leave it running in the background, and return later to the same research context.
Catalyst particularly improves the efficiency, accuracy and reliability of ML-potential simulations. Where they are appropriate, molecular dynamics can finish in minutes rather than the hours a conventional DFT route would take — while staying joined up with the same input files, job management and downstream analysis.
Example: Protomia runs an AIQM2 Diels–Alder workflow, inspects the molecular files, and summarizes the Gibbs free-energy results.
2. Knowledge retrieval and code generation
Catalyst can consult documentation, source materials and scientific literature — including PDFs — while it works. That keeps method explanations, generated code, cited sources and workflow suggestions tied to real references rather than to model memory.
Computational chemistry rarely stops at the calculation itself: there are scripts to write, notebooks to build, data to process and multi-step pipelines to hold together. Catalyst can draft, inspect and revise research code, so the work extends from a single calculation to building and running a complete workflow.
When you need worked examples, Catalyst can draw on curated MLatom tutorials and the Computational Chemistry & AI course materials for method explanations, code samples and starting points.
3. From results to scientific discovery
Research does not stop when the calculation does. Catalyst is aimed at the whole path from results to findings, supporting the work that follows: revising manuscripts, preparing reviewer responses, drafting text, looking up citations, handling Word documents, LaTeX and PDF workflows, and polishing text for publication.
Example: Protomia turns the calculation results into a short LaTeX paper and compiles it to PDF.
4. Adapt it to your group
Catalyst can read reusable skill files, project descriptions, templates and workflow notes. You can add project-specific methods, writing conventions and research procedures so that Protomia fits how your group already works.
Designed for human-supervised research
Catalyst handles multi-step tasks while you keep overall control. You can pause, stop, update or resume execution as needed. When a calculation fails, Protomia first analyzes the cause and tries to fix it, instead of asking you to start again from scratch.
As with any research software, you still need to check and judge the key inputs, outputs and conclusions. Protomia is best treated as a scientist's intelligent workbench — helping carry out and organize the research workflow, not replacing scientific judgement itself.
Pricing and access
Protomia 1.0 Catalyst includes a free tier and paid Pro plans.
Payment and access:
- China: paid plans start with bank transfer, with invoice (fapiao) support and tax-inclusive prices. Email contact@aitomistic.com for subscription inquiries.
- International: users can continue on the free evaluation tier; registered Hub users can click Request International Pro Access to record interest in a future paid subscription.
| Plan | Price | Usage | LLMs | Support |
|---|---|---|---|---|
| Free | 0 RMB | Limited weekly allowance | One | Community Slack/QQ + limited email |
| Trial (academic) | From 1,000 RMB / 1 month | Trial allowance | Multiple | Faster response |
| Pro (academic) | From 6,000 RMB/year | Annual allowance | Multiple | Faster response |
| Pro (commercial) | From 12,000 RMB/year | Annual allowance | Multiple | Faster response; inquire |
| Lab / Enterprise | Contact us | Custom | Custom | Priority / custom |
Plan notes:
- Pro plans include an agent-usage allowance; separately invoiced top-ups are available when more is needed.
- Basic shared Hub compute and storage suit evaluation and light workflows; larger compute or storage needs are handled separately.
Private deployment and integration:
- Private deployment: Protomia can be deployed privately by arrangement, either standalone or bundled with Aitomistic Lab.
- API or command-line access: teams that want to connect Protomia to internal tools, compute workflows or automated research pipelines can request API or command-line access without a private deployment.
For subscriptions, academic trials, commercial or lab access, private deployment, integration, or larger compute and storage needs, email contact@aitomistic.com.
Official website: aitomistic.com.