Data Quality, Data Sampling and Data Fitting: A Tutorial Guide for Constructing Full-dimensional Accurate Potential Energy Surfaces (PESs) of Small Molecular Systems

23 June 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We provide careful discussions and considerations on data quality, data sampling and data fitting for developing full-dimensional accurate potential energy surfaces with ample interpretative examples, centering on accuracy, efficiency, and generality.

Keywords

potential energy surface
PIP-NN
data sampling
data quality
data fitting

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