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Discover 4 open source projects
Showing 1-4 of 4 projects
deepmodeling/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
1.9K
MDAnalysis/mdanalysis
A Python library to analyze molecular dynamics simulations.
1.5K
lmmentel/awesome-python-chemistry
A curated list of Python packages for chemistry, including computational chemistry, molecular dynamics, and quantum chemistry.
1.4K
psi4/psi4
An open-source quantum chemistry library written in C++ and driven by Python, useful for computational chemistry research.
1.1K
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