AI materials discovery for industrial R&D
Find the materials worth making before you pay to make them.
Describe the material you need in plain language. Spectra generates, ranks and DFT-validates crystal and molecule candidates, then hands your team a patent-grade report. No installs, no pipeline to maintain.
Three-month paid pilot with a success test agreed in writing before day one. If we miss it, month three is not billed.
Built for materials R&D teams in
- Batteries and energy storage
- Catalysts
- Semiconductors
- Coatings and ceramics
- Photovoltaics
- Aerospace and defense
The expensive part of discovery is the wrong candidate
Every wrong candidate costs lab time
Synthesis and characterization are the expensive steps. A shortlist that looks good on paper and fails at the bench burns weeks of your team.
The tools do not talk to each other
One generative model, a separate structure toolkit, a DFT code on someone else's cluster, then a report written by hand. Your computational people spend their week gluing it together.
A single model is confident outside what it knows
Published benchmarks show property predictions degrade outside a model's training chemistry. Without a check, you only find out at the bench.
How it works
Describe
Tell Spectra what you need in plain language: target properties, elements to include or avoid, application context. Every generated spec stays editable.
Generate and rank
Generative models propose novel candidates, scored and ranked by structural quality.
Analyze and report
Deep structural analysis, DFT validation, and patent-grade reports on your top candidates.
What your team gets
A ranked shortlist from a plain-language target
Inorganic crystals and small molecules, scored and ranked, with a 3D viewer for every structure.
Checked before anyone touches a furnace
DFT validation (GPAW and Quantum ESPRESSO) and a novelty check against Materials Project, built into the same run.
A report your team and patent counsel can use
Structure, properties, comparisons against known materials and economics in one exportable document.
Nothing to install
Runs on managed cloud GPUs. Every run is saved to your organization's searchable library.
Check the work before you talk to us
Read a full sample report, and the published performance numbers for the models Spectra runs, with links to the papers.
Prove it on your own program in three months
A paid pilot, hosted by us, with your team on the full platform. You bring a target from a live project; we agree the success test in writing before day one.
Three-month paid pilot with a success test agreed in writing before day one. If we miss it, month three is not billed.
Common questions
Our chemistry is unusual. Will this work on it?
That is what the pilot is for. Before day one we agree in writing on a target from your own program and a success test. You see DFT results and novelty checks for each candidate, not just a model score, so weak candidates show up as weak.
We already have a computational team and DFT licenses.
Spectra gives that team a generation and screening front end and runs validation on managed GPUs, so their time goes to judgment instead of plumbing. Structures export as standard CIF files for your own tools.
What is actually yours, and what is open source?
The generative models are leading published ones: MatterGen for crystals, IBM FM4M and GT4SD for molecules. Spectra's planner, built in-house, turns your target into a formal spec and picks and tunes the right model for it deterministically, then ranks, validates and reports. You can also choose models by hand.
How is our data handled?
Account data and queries are never sold. Enterprise agreements can exclude your data from pooling entirely, with data residency and run-in-your-own-cloud options.
Who is this not for?
Spectra is built for funded industrial R&D teams with a live materials program. It is not a fit for a single researcher trying out generative models, or for coursework.
Spend bench time only on candidates that earned it
Tell us the material you need. We reply within one business day with pilot terms.
Three-month paid pilot with a success test agreed in writing before day one. If we miss it, month three is not billed.