Statistical Proxy Potentials

Antypov, Dmytro ORCID: https://orcid.org/0000-0003-1893-7785, Collins, Chris ORCID: https://orcid.org/0000-0002-0101-4426, Vasylenko, Andrij ORCID: https://orcid.org/0000-0002-6933-0628, Gusev, Vladimir ORCID: https://orcid.org/0000-0002-2815-607X, Darling, George ORCID: https://orcid.org/0000-0001-9329-9993, Dyer, Matthew ORCID: https://orcid.org/0000-0002-4923-3003 and Rosseinsky, Matthew ORCID: https://orcid.org/0000-0002-1910-2483 (2022) Statistical Proxy Potentials. [Data Collection]

Data Catalogue DOI: 10.17638/datacat.liverpool.ac.uk/1730

Original publication URL: http://dx.doi.org/10.1002/cphc.202400254

Description

The Inorganic Crystal Structure Database (ICSD) contains the experimentally reported crystal structures for over 200,000 materials. We used these structures to collect the statistical data for the observed interatomic distances. Partial radial distribution functions were compiled for the 3,388 atomic pairs reported in ICSD to co-exist in a material. These data were then used to extract the effective interatomic interactions for each pair of elements.

Keywords:

Statistical potentials, proxy potentials, radial distribution, inorganic, force field

Divisions:

Faculty of Science and Engineering > School of Physical Sciences > Chemistry

Depositing User:

Dmytro Antypov

Date Deposited:

27 Mar 2024 10:41

Last Modified:

05 Apr 2024 13:09

DOI:

10.17638/datacat.liverpool.ac.uk/1730