Minima-Preserving Neural Network
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Minima-Preserving Neural Network (MPNN) is a small Python library which builds an approximation of a potential energy surface given while respecting local minima locations and values provided by the user.
Software Application
Publications
Katrín Blöndal, Khachik Sargsyan, David H. Bross, Branko Ruscic, and C. Franklin Goldsmith, "Adsorbate Partition Functions via Phase Space Integration: Quantifying the Effect of Translational Anharmonicity on Thermodynamic Properties", The Journal of Physical Chemistry C 2021 125 (37), 20249-20260. DOI: 10.1021/acs.jpcc.1c04009.