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Physical Chemistry

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

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Authors

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.

Content

Version History

Jun 23, 2022 Version 1

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License

CC logo BY logo NC logo ND logo
The content is available under CC BY NC ND 4.0 License CreativeCommons.org [opens in a new tab]

DOI

10.26434/chemrxiv-2022-1jpvc
D O I: 10.26434/chemrxiv-2022-1jpvc [opens in a new tab]

Funding

National Natural Science Foundation of China
Chongqing Municipal Natural Science Foundation
the Venture and Innovation Support Program for Chongqing Overseas Returnees
the Alexander von Humboldt Foundation

Author’s competing interest statement

The author(s) have declared they have no conflict of interest with regard to this content

Ethics

The author(s) have declared ethics committee/IRB approval is not relevant to this content

Keywords

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

Publication

This content is an early or alternative research output and has not been peer-reviewed at the time of posting.