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Potential energy and atomic forces of periodic, non-orthogonal cell of atoms v002
https://doi.org/10.25950/fd347bd7
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Given an extended xyz file corresponding to a non-orthogonal periodic box of atoms, create a LAMMPS file with the given positions/species and compute the total potential energy and atomic forces.
Daniel S. Karls
Daniel S. Karls
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OpenKIM
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DOI registered
December 28, 2018
via DataCite
Software published 2018 in
Open Knowledgebase of Interatomic Models (OpenKIM)
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