Published December 31, 2024 | Version v1
Dataset Open

Supplementary data for Machine Learning Approaches for Developing Potential Surfaces: Applications to OH$^-$(H$_2$O)$_n$ ($n=1-3$) Complexes

Authors/Creators

  • 1. ROR icon University of Washington
  • 2. ROR icon California Institute of Technology
  • 3. Microsoft Research AI for Science

Description

This repository includes the codes and results for the manuscript: Machine Learning Approaches for Developing Potential Surfaces: Applications to OH-(H2O)n (n=1-3) Complexes

The related GitHub repo is https://github.com/sherrylixuecheng/ionic_water_mobml-nn_potential

Files

dmc_data.zip

Files (1.8 GB)

Name Size
md5:142f17e48c91267973ec1a091f79f745
1.2 GB Preview Download
md5:a005806e4aaeacabc3351c8ff9286671
563.0 MB Preview Download

Additional details

Related works

Is supplement to
Preprint: 10.26434/chemrxiv-2024-5c808-v2 (DOI)
Journal article: 10.1021/acs.jpca.4c08826 (DOI)

Software

Repository URL
https://github.com/McCoyGroup/ionic_water_mobml-nn_potential
Programming language
Python