Provides a variety and diversity of molecular frameworks. PubChemQC is a large-scale molecular electronic structure database based on first-principles quantum chemistry methods. This resource can be useful for various chemical studies such as search and data mining for materials and drugs, training machines by large datasets, and data-driven chemical studies. PubChemQC was constructed on the Density Functional Theory (DFT) method at the B3LYP/6-31G* level
Advanced Center for Computing and Communication, RIKEN, Hirosawa, Wako, Japan; Advanced Institute for Computational Science, RIKEN, Kobe, Japan
PubChemQC funding source(s)
This work was supported by the Initiative on Promotion of Supercomputing for Young or Women Researchers, Supercomputing Division, Information Technology Center, The University of Tokyo and by the JSPS KAKENHI, Grant Number 15K05403.