Verification check of atom energy for contributing and non-contributing atoms v000

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Authors: Zeller, Chloe, Navaneeth Mohan
Cited by: 0

Abstract

Determines whether the per-atom energy of non-contributing atoms is zero, and if the total energy is equal to the sum of per-atom energies, based on a face-centered cubic (fcc) structure. A single mixed configuration is generated with all supported species randomly distributed. Atoms are defined as either contributing, where they contribute to the total system energy, or non-contributing, in which the per-atom energy should be zero.

Fields of Study & Subjects

Machine Learning in Materials Science Advanced Chemical Physics Studies Fusion materials and technologies

Publication details

Journal / source
Open Knowledgebase of Interatomic Models (OpenKIM)
Publication date
1 January 2026