Minima-Preserving Neural Network

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.

Software Contributions Supported by CCS award

The entire software was developed from CCS funds.

Summary

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.

Last Software Update

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