SPIB is a deep learning-based framework that learns the reaction coordinates from high dimensional molecular simulation trajectories.
Project description
spib
SPIB is a deep learning-based framework that learns the reaction coordinates from high dimensional molecular simulation trajectories. Please read and cite this manuscript when using SPIB: https://aip.scitation.org/doi/abs/10.1063/5.0038198. Here is an implementation of SPIB in Pytorch.
Free software: MIT license
Documentation: https://spib.readthedocs.io.
Features
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Credits
This package was created with Cookiecutter and the audreyr/cookiecutter-pypackage project template.
History
0.1.0 (2023-01-13)
First release on PyPI.
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