Stefaan Cottenier^1*

1 Department of Electromechanical, Systems and Metal Engineering & Center for Molecular Modeling (CMM), Ghent University, Belgium

* Corresponding authors emails: stefaan.cottenier@ugent.be

DOI10.24435/materialscloud:5e-mv [version v1]

Publication date: Aug 29, 2023

How to cite this record

Stefaan Cottenier, Delta project — archive of old website, Materials Cloud Archive 2023.133 (2023), doi: 10.24435/materialscloud:5e-mv.

Description

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. In K. Lejaeghere et al., Science 351 (6280), aad3000 (2016) (https://doi.org/10.1126/science.aad3000), we reported the results of a community-wide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals. We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements. The underlying data of this paper were accessible during 2016-2023 at https://molmod.ugent.be/deltacodesdft. Several additions that made use of the same protocol were added later. As this website is obsolete and to ensure long-term continued access, these data are stored now under the present record of the Materials Cloud Archive.

Materials Cloud sections using this data

Files

File name	Size	Description
Delta project web site archive.zip MD5md5:0e6b6fe348c7ebbdae08aec791358c99	2.7 MiB	content of the website, the underlying data files, and a static snapshot
README.txt MD5md5:5a07d196944534a0db21b73d747fb12d	627 Bytes	content description

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

Delta project verification precision unary crystals DFT benchmarking