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
Run atomistic simulations with ready software
Quantum and molecular dynamics runs take setup work, and comparing many runs is hard.
You ask
Relax these 10 doped structures with a machine-learned potential, then run short molecular dynamics at 600 K and compare lithium diffusion.
What it does
- Antinuous starts from a workspace with chemistry and molecular dynamics software already installed.
- It sets up and runs each simulation as code and checks the runs for errors.
- It saves trajectories you can open and compare in the sheet.
You get
A sheet comparing simulation results, with saved runs for each structure.
Candidate structures go through simulation into one comparison sheet.
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