ACCDB: A Collection of Chemistry DataBases for Broad Computational Purposes

TL;DR

ACCDB is a comprehensive collection of high-level chemistry databases from multiple sources, designed to support the parametrization and benchmarking of electronic structure methods across the periodic table.

Contribution

This work introduces ACCDB, a large, diverse, and high-quality chemistry database collection with software tools and a case study for benchmarking computational hardware.

Findings

Contains 44,931 data points from 16 research groups

Includes databases from literature and new reaction energy datasets

Provides software tools and a benchmarking case study

Abstract

The importance of databases of reliable and accurate data in chemistry has substantially increased in the past two decades. Their main usage is to parametrize electronic structure theory methods, and to assess their capabilities and accuracy for a broad set of chemical problems. The collection we present here -ACCDB- includes data from 16 different research groups, for a total of 44,931 unique reference data points, all at a level of theory significantly higher than DFT, and covering most of the periodic table. It is composed of five databases taken from literature (GMTKN, MGCDB84, Minnesota2015B, DP284, and W4-17), two newly developed reaction energy databases (W4-17-RE, and MN-RE), and a new collection of databases containing transition metals. A set of expandable software tools for its manipulation is also presented here for the first time, as well as a case study where ACCDB is used for benchmarking commercial CPUs for chemistry calculations. To be published in J. Comput. Chem.