Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features
| Autor: | H. Müller, Jelena Zagorac, S. Ruehl, Dejan Zagorac, Silke Rehme |
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| Přispěvatelé: | Müller, H., 3FIZ Karlsruhe – Leibniz Institute for Information Infrastructure, Karlsruhe, Germany, Zagorac, J., 1Technicum Scientific Publishing, Stuttgart, Germany, Rehme, S. |
| Rok vydání: | 2019 |
| Předmět: |
ICSD
standardization Structure (mathematical logic) Inorganic Crystal Structure Database Scope (project management) Computer science 02 engineering and technology Crystal structure 010402 general chemistry 021001 nanoscience & nanotechnology computer.software_genre ddc:548 Research Papers 01 natural sciences General Biochemistry Genetics and Molecular Biology 0104 chemical sciences classification 13. Climate action Crystal data theoretical structures Data mining 0210 nano-technology computer |
| Zdroj: | Journal of Applied Crystallography |
| ISSN: | 1600-5767 |
| Popis: | The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully evaluated and published crystal structure data, mostly obtained from experimental results. However, the purely experimental approach is no longer the only route to discover new compounds and structures. In the past few decades, numerous computational methods for simulating and predicting structures of inorganic solids have emerged, creating large numbers of theoretical crystal data. In order to take account of these new developments the scope of the ICSD was extended in 2017 to include theoretical structures which are published in peer‐reviewed journals. Each theoretical structure has been carefully evaluated, and the resulting CIF has been extended and standardized. Furthermore, a first classification of theoretical data in the ICSD is presented, including additional categories used for comparison of experimental and theoretical information. The article discusses how theoretical crystal data are supplementing experimental data for simulation and prediction of structures of inorganic solids in the Inorganic Crystal Structure Database. |
| Databáze: | OpenAIRE |
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