Presto: Parameter Refinement Engine for SMIRNOFF Training / Optimisation

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

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Authors: Finlay Clark, Thomas J. Pope, Joshua T. Horton, Simon Boothroyd, Daniel Cole
DOI: 10.5281/zenodo.18875621
Cited by: 0

Abstract

Software to train bespoke SMIRNOFF force fields (valence terms only) quickly using machine learning potentials.

Fields of Study & Subjects

Machine Learning in Materials Science Advanced Chemical Physics Studies Advanced Physical and Chemical Molecular Interactions

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
17 February 2026
Language
EN