Clapeyron (formerly OpenSAFT) provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.

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julia thermodynamics equation-of-state solvers saft molecular-modeling cosmo-sac

NNPOps

High-performance operations for neural network potentials

✭ 48

C++Cuda python CMake machine-learning gpu cuda molecular-dynamics molecular-modeling

DENOPTIM

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

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java Jupyter Notebook Roff shell genetic-algorithm computational-chemistry virtual-screening combinatorial molecular-design molecular-modeling de-novo-design

Fermi.jl

Fermi quantum chemistry program

✭ 107

julia chemistry physics quantum-chemistry mp2 hartree-fock molecular-modeling coupled-cluster

enspara

Modeling molecular ensembles with scalable data structures and parallel computing

✭ 28

python cython clustering protein-structure molecular-dynamics markov-state-model biophysics kinetic-modeling molecular-modeling

1-10 of 10 molecular-modeling projects