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https://github.com/tongzhugroup/mddatasetbuilder
A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
https://github.com/tongzhugroup/mddatasetbuilder
chemistry dataset md molecular-dynamics neural-network python
Last synced: 3 months ago
JSON representation
A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
- Host: GitHub
- URL: https://github.com/tongzhugroup/mddatasetbuilder
- Owner: tongzhugroup
- License: lgpl-3.0
- Created: 2018-07-18T14:41:51.000Z (over 6 years ago)
- Default Branch: master
- Last Pushed: 2024-05-14T18:38:51.000Z (8 months ago)
- Last Synced: 2024-05-15T15:05:49.559Z (8 months ago)
- Topics: chemistry, dataset, md, molecular-dynamics, neural-network, python
- Language: Python
- Homepage: https://mddatasetbuilder.njzjz.win
- Size: 279 KB
- Stars: 36
- Watchers: 5
- Forks: 11
- Open Issues: 4
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Metadata Files:
- License: LICENSE
- Citation: CITATION.cff