Published March 18, 2025 | Version 1.0.0
Dataset Open

Data for ML-TPS study: alanine dipeptide and azobenzene

Authors/Creators

  • 1. ROR icon Los Alamos National Laboratory

Description

data for companion github repository: https://github.com/nikitafedik/ml_tps_si

after git cloning the repository, download, insert and unpack the data.tar.zst in the repo root folder:

git clone https://github.com/nikitafedik/ml_tps_si.git
cd ml_tps_si
wget https://zenodo.org/records/15047941/files/data.tar.zst
tar --use-compress-program=zstd -xf data.tar.zs

 

Files

Files (302.1 MB)

Name Size
md5:720f6fffff61d1b1f17290096646e4e7
302.1 MB Download

Additional details

Related works

Is supplement to
Publication: 10.1039/D4DD00265B (DOI)

Software

Repository URL
https://github.com/nikitafedik/ml_tps_si
Programming language
Python
Development Status
Active