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Top 5 force-fields open source projects

PyStokes: phoresis and Stokesian hydrodynamics in Python

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Jupyter Notebook cython force-fields colloids traction crystallization stokesian-hydrodynamics stokes-flow active-colloids hydrodynamic-interactions phoretic-interactions active-particles autophoretic-suspensions phase-separation pystokes

Tinker: Software Tools for Molecular Design

✭ 79

fortran c Makefile TeX C++ocaml molecular-dynamics force-fields molecular-mechanics molecular-modeling biomolecular-simulation

Tinker9: Next Generation of Tinker with GPU Support

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C++Cuda c python arc CMake molecular-dynamics gpu-computing force-fields molecular-mechanics molecular-modeling biomolecular-simulation

UF3: a python library for generating ultra-fast interatomic potentials

✭ 19

python Jupyter Notebook machine-learning molecular-dynamics materials-science force-fields interatomic-potentials

NequIP is a code for building E(3)-equivariant interatomic potentials

✭ 312

python machine-learning deep-learning molecular-dynamics pytorch computational-chemistry drug-discovery materials-science atomistic-simulations force-fields interatomic-potentials

1-5 of 5 force-fields projects