Chemistry and materials science
Screen thousands of compositions before you make one.
Antinuous ranks candidate materials from databases and papers and runs atomistic simulations across many structures in parallel. Predictions are labeled, and each value links to its paper or run.
Use cases
Check what you made against references
Matching each pattern against references is repetitive across a large batch.
You ask
These 12 XRD files are from our silicon anode batch. Compare each to the reference peaks and flag any sample with extra phases.
What it does
- Antinuous reads your uploaded data files and parses each pattern.
- It computes reference peak positions in its workspace and matches them to each sample.
- It flags peaks that do not match the expected phase and charts each sample against the reference.
You get
A sheet with each sample's match status and a chart of its pattern.
Crystal plane
Spacing (Å)
Peak position (2θ)
(111)
3.136
28.44°
(220)
1.920
47.30°
(311)
1.638
56.12°
(400)
1.358
69.13°
Silicon reference peaks for copper X-rays, computed from Bragg's law.
Who it's for
Materials scientistsScreen candidate materials before you make them.
Synthetic chemistsCompare published synthesis routes with each value linked to its paper.
Process chemistsFind safer solvent replacements with cited hazard data.
R&D leadsPlan your next experiment from past results.
Works with
PubChem
ChEMBL
RCSB PDB
arXiv
GitHub
Google Slides
PowerPoint