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RadonPy
RadonPy RadonPy
20
144
bsd-3-clause
4
RadonPy is a Python library to automate physical property calculations for polymer informatics.
psi4 rdkit lammps polymer modeling simulation data-science materials-science data-driven-design molecular-dynamics polymer-simulation polymer-informatics materials-informatics high-throughput-computing molecular-dynamics-simulation
Created 2022-03-17
108 commits to develop branch, last one 9 months ago
Ramprasad-Group
polygnn Ramprasad-Group
5
31
other
1
polyGNN is a Python library to automate ML model training for polymer informatics.
rdkit polymer data-science machine-learning materials-science data-driven-design polymer-informatics graph-neural-network materials-informatics artificial-intelligence
Created 2022-06-01
90 commits to main branch, last one 25 days ago