Development of electronic-structure database with knowledge information.

Abstract

A database that accumulates information on molecular structures and electronic structures is expected to be useful to search for functional molecules, but it seems very difficult to establish a strategy of material development with only numerical data. To overcome this issue, knowledge information about molecules, which would be expressed with language, is considered to be important. In this presentation, we report our development of electronicstructure database of molecules which also accumulates knowledge information described with English words.