Project Name	Stars	Packages Using This	Most Recent Commit	Total Releases	Latest Release	Open Issues	License	Language
Hoomd Blue	298	1	3 months ago	15	October 25, 2022	29	bsd-3-clause	C++
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
Gpumd	273		3 months ago			18	gpl-3.0	Cuda
Graphics Processing Units Molecular Dynamics
Openmmtools	214	4	5 months ago	10	August 03, 2022	221	mit	Python
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Yank	150	1	a year ago	1	January 26, 2021	239	mit	Python
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Nnpops	60		9 months ago	1	March 15, 2022	24	other	C++
High-performance operations for neural network potentials
Tinker9	44		6 months ago			16	other	C++
Tinker9: Next Generation of Tinker with GPU Support
Hoomd Tf	27		3 years ago			8	mit	Python
A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
Fahbench	27		4 years ago			14	gpl-2.0	C++
Folding@home GPU benchmark
Pair_allegro	19		10 months ago			2	mit	C++
LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
Cadishi	9		4 years ago				other	Python
Cadishi: CAlculation of DIStance HIstograms

Alternatives To Yank

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Hoomd Blue ⭐ 298

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

dependent packages 1total releases 15most recent commit 3 months ago

Gpumd ⭐ 273

Graphics Processing Units Molecular Dynamics

most recent commit 3 months ago

Openmmtools ⭐ 214

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

dependent packages 4total releases 10most recent commit 5 months ago

Yank ⭐ 150

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

dependent packages 1total releases 1most recent commit a year ago

Nnpops ⭐ 60

High-performance operations for neural network potentials

total releases 1most recent commit 9 months ago

Tinker9 ⭐ 44

Tinker9: Next Generation of Tinker with GPU Support

most recent commit 6 months ago

Hoomd Tf ⭐ 27

A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD

most recent commit 3 years ago

Fahbench ⭐ 27

Folding@home GPU benchmark

most recent commit 4 years ago

Pair_allegro ⭐ 19

LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support

most recent commit 10 months ago

Cadishi ⭐ 9

Cadishi: CAlculation of DIStance HIstograms

most recent commit 4 years ago

Suggest An Alternative To yank

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