aiida-amber

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

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Authors: Jas Kalayan, James T. Gebbie-Rayet, Harry Swift
DOI: 10.5281/zenodo.18400803
Cited by: 0

Abstract

The Amber plugin for AiiDA aims to enable the capture and sharing of the full provenance of data when parameterising and running molecular dynamics simulations. This plugin is being developed as part of the Physical Sciences Data Infrastructure programme to improve the practices around data within the Physical Sciences remit area within the UK.

Fields of Study & Subjects

Scientific Computing and Data Management Research Data Management Practices Machine Learning in Materials Science

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
28 January 2026