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One base · Two engines · A closed automation loop

From software to hardware, from services to open source — a complete product matrix around AI atomic simulation for electrochemistry. Every delivery flows data back.

Commercial · v0.3

Q-nergy AI RESEARCH WORKBENCH

Autonomous AI research workbench · used daily by institutions

A 24/7 closed loop from hypothesis to academic report. A five-agent pipeline executes; RSI recursive self-improvement evolves — a real product, not a prototype.

  • ▸ 12-tab Research Hub: pipelines / sessions / reports / knowledge / skills / ML Lab / evaluation / monitoring / RSI ledger
  • ▸ 3D modeling workbench: slab builder, Wulff construction, Brillouin zone, orbital browser — 100+ panels
  • ▸ RSI recursive self-improvement: experience auto-archived · dual-ledger audit
  • ▸ Multiple deployment modes: bilingual UI, Docker / desktop
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Q-nergy Research Hub — real product UI (click to enlarge)

Open Source

q-dft AI DFT AGENT

AI DFT computing agent (formerly SLISA) · open source on GitHub

A full-workflow agent for first-principles computation: five specialist agents in relay from system design to academic report; an RSI knowledge base archives experience automatically.

01
Surface ScientistAGENT 01
02
MLIP OptimizerAGENT 02
03
DFT EngineerAGENT 03
04
AnalystAGENT 04
05
Report OfficerAGENT 05
GitHub Repository ↗
AGENT 01

Surface Scientist

Understands the research goal and designs the system and surface plan: facet cutting, supercell construction, adsorption-site enumeration — translating science into computation.

Surface plan · task list
AGENT 02

MLIP Optimizer

Runs open-source machine-learning potentials (MACE / DPA-4) for high-throughput pre-screening, rapidly converging on the few systems worth refined calculation.

Ranked candidates · screening data
AGENT 03

DFT Engineer

Submits shortlisted systems to mainstream engines (CP2K / ABACUS) with SLURM cluster scheduling and automatic resume — no manual babysitting.

Converged structures · energies & forces
AGENT 04

Analyst

Adsorption energies, free-energy diagrams, volcano plots, density of states — multi-dimensional auto-plotting with physics sanity checks.

Figures · scaling relations
AGENT 05

Report Officer

Assembles everything into an academic-grade report with full figures; experience rules are archived into the RSI knowledge base.

Academic report · RSI archive

Real Output Sample

Full report & figures from a CO₂RR high-entropy-alloy screening campaign — contact us for the complete sample.

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Platform

DeepDFT COMPUTING SERVICE PLATFORM

Computing service platform · project-based delivery

A computing platform for research and industry teams: standardized requirement analysis, solution design and execution — compressing delivery from months to days.

STEP 01

Requirement

Project & material system analysis

STEP 02

Solution

Route & parameters, confirmed together

STEP 03

Execution

MLIP pre-screening + mainstream engines

STEP 04

Quality Gate

Multi-engine cross-validation, human review

STEP 05

Delivery

Academic-grade report & full figures

STEP 06

Follow-up

Q&A support & optional iterations

Speed

5–10 day end-to-end delivery versus 6–12 months for traditional outsourcing.Final timeline upon consultation, depending on system size and workload.

Quality Control

Multi-engine cross-validation of result consistency with human review at key checkpoints; deliverables are ready for papers and proposals.

Digital Twin

Q-Batt INVERSE DESIGN

Battery material inverse-design workbench

An inverse-design environment for battery R&D: search candidate formulations backward from performance targets, across four linked 3D views covering molecules, crystals and process.

  • ▸ Four linked 3D views: Molecule / Crystal / Pareto / FlowBench
  • ▸ 16-channel FlowBench digital twin: filling · formation · cycling
  • ▸ Same design language as Q-nergy / Q-electron, data interoperable
Learn About Access
CELL-01CELL-02CELL-16 FLOWBENCH-16 · TWIN

Q-Batt battery array · 16-channel digital-twin illustration

Hardware Platform

FLOWCELL-BUS AUTOMATED LAB

Automated electrochemistry platform · integrated hardware & software

A modular, fully automated catalysis platform: 11 module classes on a single bus, drivable directly by AI agents — extending “AI designs materials” into “AI runs experiments”.

  • ▸ 11 automation module classes: micro-printing / plating / spraying / clamping / gas-liquid sensing / characterization / robotic arm
  • ▸ 8-channel potentiostat array: parallel electrolysis, arbitrary material × potential combinations
  • ▸ In-house potentiostat: potentiostatic / galvanostatic / LSV modes
  • ▸ 1:1 3D digital twin: shares the bus command set with the physical hardware
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FLOWCELL 3D digital twin preview

FLOWCELL-BUS · 3D digital-twin preview (click to enlarge)

In Development

Q-electron ELECTROCHEMISTRY FOUNDATION MODEL

Foundation-model framework for electrochemistry

A foundation-model framework built for electrochemistry: models that directly understand electrode interfaces, the electric double layer and the constant-potential world — a unified intelligent base for batteries, catalysis and clean-energy materials. Its scientific base, the DFT-free electronic-structure engine, is validated on 33 systems.

Contact for Details →

Find the right product mix for your team

From an open-source agent to a commercial workbench, from computing services to automated hardware — tell us your R&D workflow and we’ll suggest a combination.

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