Published May 11, 2023 | Version v1
Dataset Open

A Gaussian Process Regression weights file for the Zundel cation

Authors/Creators

  • 1. EPFL

Description

Trained weight files for a kernel model of the potential energy of the Zundel cation, to be used in an example of the i-PI interface of the librascal ML library

Notes

This is not meant to be a very accurate model, and only serves as an example

Files

zundel_model.json

Files (22.3 MB)

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md5:5a0fc7b363e41ea624a6c1d44f73e39e
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Additional details

Funding

European Commission
HBMAP - Decoding, Mapping and Designing the Structural Complexity of Hydrogen-Bond Networks: from Water to Proteins to Polymers 677013