Automated crystal structure solution from powder diffraction data: Validation of the first-principles-assisted structure solution method

Keyphrases

• First-principles 100%
• Solution Method 100%
• Structure Solution 100%
• Powder Diffraction Data 100%
• Crystal Structure Solution 100%
• Density Functional Theory 50%
• High-throughput 33%
• Computational Methods 16%
• Material Properties 16%
• Material Structure 16%
• Pattern-based 16%
• Throughput Density 16%
• Powder Diffraction Patterns 16%
• Automated Tool 16%
• Semiconductor Applications 16%

Material Science

• Solution Structure 100%
• Crystal Structure 100%
• Density 60%
• Diffraction Pattern 20%