Computational Science as a Service

Publication-Ready DFT Simulations
for Experimental Research Teams

Our computational scientists deliver high-precision, complex simulations paired with rigorous, publication-ready reports — so your team can focus on the experiments, not the calculations.

Rapid Turnaround Peer-Reviewed Quality Full Data Ownership Strict Confidentiality

What We Offer

Atomic-Level Precision,
Delivered as a Service

From electronic structure to reaction pathways — we handle the full computational stack so you don't have to.

Comprehensive DFT Calculations

We perform the full spectrum of density functional theory analyses your research demands.

  • Band structure & electronic DOS
  • Catalytic active site analysis
  • Reaction mechanism pathways
  • Transition state search (NEB/CI-NEB)
  • HOMO/LUMO orbital calculations

Open-Source Software, Full Data Ownership

We exclusively use open-source tools — ensuring you retain complete ownership and rights over all results and data generated for your project.

  • Quantum ESPRESSO & standard open-source output formats
  • All input & output files delivered to you
  • No vendor lock-in, ever
  • Reproducible, auditable workflows

Strict Data Confidentiality

Your research is yours. We enforce strict access controls from day one.

  • Access limited to your designated contact
  • Only assigned computational staff on your project
  • No sharing, no third-party exposure
  • Your IP stays fully protected

Why YATAIGA

The Computational Partner
Your Lab Has Been Missing

Experimental materials research teams routinely encounter questions that only atomistic simulations can answer — but building in-house DFT expertise takes years and significant resources. We bridge that gap.

YATAIGA was founded by computational scientists who have worked alongside experimentalists. We speak both languages: rigorous quantum chemistry and the practical demands of publication-cycle deadlines.

DFT Density Functional Theory
100% Open-Source Toolchain
0 Unauthorized Data Access

Simple Process

From Request to Report

  1. Submit Your Request

    Describe your system and the questions you need answered. Our team reviews your submission and reaches out to align on scope and timeline.

  2. We Run the Simulations

    Our computational scientists set up, validate, and execute the DFT calculations using Quantum ESPRESSO and other open-source tools on high-performance infrastructure.

  3. Receive Publication-Ready Results

    You receive a comprehensive report — complete with methodology, figures, data files — ready to integrate directly into your manuscript.

Ready to Accelerate
Your Research?

Tell us about your materials system. We'll take it from there.