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Scientific Software

Updated 9 months ago

PsiRESP — Peer-reviewed • Rank 7.6 • Science 93%

PsiRESP: calculating RESP charges with Psi4 - Published in JOSS (2022)

atomic-charges molecular-dynamics psi4 python

Computer Science (40%)

Scientific Software · Peer-reviewed

Updated 9 months ago

https://github.com/radonpy/radonpy • Rank 12.9 • Science 33%

RadonPy is a Python library to automate physical property calculations for polymer informatics.

data-driven-design data-science high-throughput-computing lammps materials-informatics materials-science modeling molecular-dynamics molecular-dynamics-simulation polymer polymer-informatics polymer-simulation psi4 rdkit simulation

ecosyste.ms

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Open Source Science

PsiRESP — Peer-reviewed • Rank 7.6 • Science 93%

https://github.com/radonpy/radonpy • Rank 12.9 • Science 33%