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GitHub / tongzhugroup / mddatasetbuilder

A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/tongzhugroup%2Fmddatasetbuilder

Stars: 36
Forks: 11
Open Issues: 4

License: lgpl-3.0
Language: Python
Repo Size: 275 KB
Dependencies: 17

Created: almost 6 years ago
Updated: 3 days ago
Last pushed: 3 days ago
Last synced: 3 days ago

Topics: chemistry, dataset, md, molecular-dynamics, neural-network, python

Files
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    Readme
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    Dependencies
    .github/workflows/push.yml actions
    .github/workflows/release.yml actions
    pyproject.toml pypi
    setup.py pypi