Data for "Regularity Priors for the Linear Atomic Cluster Expansion"

Zenodo (CERN European Organization for Nuclear Research) 2026 Dataset Open access

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Authors: James Darby
DOI: 10.5281/zenodo.18834186
Cited by: 1

Abstract

This repository contains the data to support "Regularity Priors for the Linear Atomic Cluster Expansion". The provided configurations are single Aspirin molecules, generated by apply random rotations to dihedral angles. The energies and forces were computed using the same DFT settings as for revised MD17.

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
2 March 2026
Document type
Dataset