research
Five Million Materials Narrowed to a Few Hundred Surfaces
Uncertainty-aware screening identified hundreds of unusually low- and high-work-function surfaces for deeper calculation.
Summary
Uncertainty-aware screening identified hundreds of unusually low- and high-work-function surfaces for deeper calculation.
A calibrated random-forest model, machine-learned interatomic potentials and targeted first-principles calculations screened 5.5 million compounds from two databases. The workflow identified 209 surfaces below 2.0 electron volts and 227 above 6.0 electron volts, representing 136 and 172 unique materials. These are computational candidates for electronics, catalysis and energy research, not newly synthesized or experimentally verified materials.
Why it matters
Uncertainty-aware screening identified hundreds of unusually low- and high-work-function surfaces for deeper calculation.
Limits and context
- These are computational candidates for electronics, catalysis and energy research, not newly synthesized or experimentally verified materials.
Key claims
Uncertainty-aware screening identified hundreds of unusually low- and high-work-function surfaces for deeper calculation.
Qualification: These are computational candidates for electronics, catalysis and energy research, not newly synthesized or experimentally verified materials.
Evidence: source-2026-08-12-009
Sources
- arXiv preprint 2608.11062arXiv · primary research
Corrections
No corrections have been recorded for this story.