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NIST Crystallographic Databases for Research and Analysis
Alan D Mighell1, Vicky Lynn Karen1
1National Institute of Standards and Technology, Gaithersburg, MD 20899-0001.
Summary
The NIST Crystal and Electron Diffraction Data Center provides evaluated crystallographic data for over 300,000 substances. This comprehensive database aids scientific research through advanced data analysis and identification tools.
Area of Science:
- Crystallography
- Materials Science
- Data Science
Background:
- The NIST Crystal and Electron Diffraction Data Center compiles evaluated crystallographic, chemical, and physical data.
- Data are standardized using computer programs and expert review for accuracy.
Purpose of the Study:
- To create and distribute comprehensive databases of crystallographic and electron diffraction data.
- To develop advanced software for lattice analysis, symmetry determination, and substance identification.
Main Methods:
- Compilation of data on well-characterized substances.
- Standardization and evaluation using computational tools and expert analysis.
- Development of theoretical and software tools for crystallographic analysis.
Main Results:
- Creation of the NIST Crystal Data (over 220,000 entries) and Electron Diffraction Database (over 81,000 entries).
- Databases are accessible via CD-ROM, scientific instruments, and online systems.
- Development of software for lattice relationships, symmetry determination, and unknown identification.
Conclusions:
- The NIST databases provide essential resources for the scientific community.
- Developed software enhances the utility of crystallographic data for research and discovery.
