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