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ChemSNAP potentials

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Di-antisite defect in crystalline indium phosphide, with explicit multi-element SNAP descriptors (journal cover).
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Workflow coupling LAMMPS, FitSNAP, and the DAKOTA optimization toolkit to fit SNAP and ChemSNAP potentials.

Work by Mary Alice Cusentino, Mitch Wood, and Aidan Thompson (Sandia) extending the Spectral Neighbor Analysis Potential (SNAP) descriptors to develop improved interatomic potentials for chemically complex systems (ChemSNAP).

Related publications

  • Explicit Multielement Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems, M. A. Cusentino, M. A. Wood, and A. P. Thompson, Journal of Physical Chemistry A 124, 5456-5464 (2020).