Computational Electronic Structure Database (CompES-X)
CompES-X is a database of electronic structures predicted by the first-principles calculations for mono-element and multi-element crystalline inorganic compounds that are based on the experimental data of crystal structures (CIF file) of a broad range of materials collected in Inorganic Materials Database (AtomWork). The calculations are carried out mainly by using the first-principles plane wave pseudopotential method as implemented in VASP code. The entry of calculated electronic structure data is in one-to-one association with that of experimental data of crystal structures of inorganic compounds contained in AtomWork.
The predecessor of CompES-X is CompES that collects the electronic structure data calculated by the Full-potential Linear Augmented Plane Wave (FP-LAPW) method for more than 100 crystalline inorganic compounds and whose data are kept in CompES-X.
For New Users
To use MatNavi, "DICE Account User Registration", "Domain Name Registration of E-mail Address", and "MatNavi Usage Application" are required. Please see the link for details.
Mass downloading of data is prohibited
Web scraping of data is prohibited!
The acquisition of large amounts of data, whether by manual or mechanical means, is prohibited by the MatNavi Service Terms of Use.
User accounts will be suspended when there is a possibility of data access that is deemed to be a violation.
Please comply with the terms of use, as the MatNavi database service will no longer be viable.
CompES-X provides the following data and information:
- Key parameters used in the first-principles calculations.
- Basic physics properties: lattice parameters, total energy, band gap of a crystal before and after geometry optimization.
- Electron density of states (DOS): total DOS, l- and site-projected DOS (l = 0, 1, 2, and 3 for s, p, d, and f, respectively).
- Electron band structure: En(k) for k along straight lines connecting high symmetry points. En(k): electron band energy, where n is band index and k is called the wavevector.
- Electron charge density: contour plot of all (sum of core and valence) or valence electron charge density in a given plane perpendicular to [001], [110], or [111] direction.
- Dynamically linking Inorganic Materials Database (AtomWork)
Number of open data
| Calculation method | Structure relaxation | Entries |
|---|---|---|
| PW-PAW | None | 28,079 (+426) |
| Relaxed | 27,607 (+330) | |
| FP-LAPAW | None | 0 |
| Relaxed | 153 |
Citing the database
Please cite CompES-X using the database URL.
●Database URL
CompES-X: https://compes-x.nims.go.jp/ National Institute for Materials Science (NIMS), accessed {date-of-your-access}.
Related: How to mention our service in acknowledgments
Disclaimer
- National Institute for Materials Science (NIMS) holds the copyright of this database system.
- No reproduction, republication or distribution to third parties of any content is permitted without written permission of NIMS.
- NIMS takes no responsibility for any damage incurred by the user as a result of using this database system.
System Requirements
Browser : Microsoft Edge, Google Chrome, Firefox