Computational Electronic Structure Database

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.

MatNavi user registration / authentication system updates : Needs re-registration

We updated the user registration and authentication systems of MatNavi to improve its security on December 1, 2020.
The old registered information completely discarded, and thus logging into the newly updated system with old information not be possible.
Users who have registered to the old system (registered before November 30) must register again on the newly updated system.
We apologize for the inconvenience caused by this update and ask for your cooperation.

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

Jan. 1, 2019
Calculation method Structure relaxation Entries
PW-PAW None 21,115 (+2,861)
Relaxed 21,021 (+2,857)
Relaxed 153



  • 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

OS: Windows 8 or later
Browser: Internet Explorer 11 or later , Firefox 38 or late