Application Suitability Scores
AI-estimated suitability scores for solar, battery, catalyst, thermoelectric, and other applications.
Application Suitability Scores
MatCraft assigns AI-estimated suitability scores to each material for common engineering applications. These scores help researchers quickly identify which materials are worth investigating for a specific use case.
Available Applications
| Application | Key Properties Used | |——————-|—————————-| | Solar absorber | Band gap (1.0-1.8 eV ideal), direct gap preference, absorption coefficient | | Battery cathode | Voltage, capacity, stability (Ehull), contains Li + transition metal | | Catalyst | d-band center, surface energy, formation energy, transition metal content | | Thermoelectric | Band gap (0.1-1.0 eV), effective mass, expected lattice thermal conductivity | | LED / phosphor | Direct band gap in visible range, wide-gap host lattice | | Transparent conductor | Wide band gap (> 3 eV), expected carrier mobility | | Hard coating | Bulk/shear modulus, Pugh ratio, Vickers hardness estimate | | Piezoelectric | Non-centrosymmetric space group, contains electropositive + electronegative elements |
How Scores Are Calculated
Each application has a scoring function that combines relevant material properties using domain-specific heuristics:
- Property extraction: Gather band gap, formation energy, Ehull, density, crystal system, composition
- Criteria matching: Check hard requirements (e.g., band gap range for solar)
- Weighted scoring: Apply a weighted sum of normalized property distances from ideal values
- Normalization: Scale to 0-100 where 100 is the best possible match
Viewing Scores
Application scores appear on each material's detail page in the Applications panel. Scores are color-coded:
- Green (70-100): Strong candidate, worth detailed investigation
- Yellow (40-69): Moderate potential, may need further screening
- Red (0-39): Poor match for this application
Limitations
These scores are heuristic estimates based on computed bulk properties. They do not account for:
- Surface properties (critical for catalysis)
- Defect chemistry
- Synthesis feasibility
- Cost and availability of constituent elements
- Environmental and toxicity considerations
Always validate top candidates with more detailed calculations or experimental testing.
Sorting by Application Score
In the materials search view, you can sort results by any application score to surface the most promising candidates for your target application.