Project Name	Stars	Repos Using This	Packages Using This	Most Recent Commit	Total Releases	Latest Release	Open Issues	License	Language
Deepmd Kit	1,303		2	3 months ago	44	October 27, 2023	44	lgpl-3.0	C++
A deep learning package for many-body potential energy representation and molecular dynamics
Schnetpack	688	1	3	3 months ago	10	September 29, 2023	3	other	Python
SchNetPack - Deep Neural Networks for Atomistic Systems
Nequip	478			4 months ago	2	June 21, 2022	17	mit	Python
NequIP is a code for building E(3)-equivariant interatomic potentials
Allegro	169			a year ago				mit	Python
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Vde	161			2 years ago			5	mit	Jupyter Notebook
Variational Autoencoder for Dimensionality Reduction of Time-Series
Awesome Molecular Docking	81			a year ago				mit
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
Litmatter	55			6 months ago			2	mit	Jupyter Notebook
Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
Gdynet	47			2 years ago			1	mit	Jupyter Notebook
Unsupervised learning of atomic scale dynamics from molecular dynamics.
Mlff	42			3 months ago			4	mit	Python
Build neural networks for machine learning force fields with JAX
Aimnet	31			4 years ago			3	mit	Python
Atoms In Molecules Neural Network Potential

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Deepmd Kit ⭐ 1,303

A deep learning package for many-body potential energy representation and molecular dynamics

dependent packages 2total releases 44most recent commit 3 months ago

Schnetpack ⭐ 688

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Nequip ⭐ 478

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

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Allegro ⭐ 169

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Vde ⭐ 161

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Awesome Molecular Docking ⭐ 81

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Litmatter ⭐ 55

Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.

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Gdynet ⭐ 47

Unsupervised learning of atomic scale dynamics from molecular dynamics.

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Mlff ⭐ 42

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Aimnet ⭐ 31

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Suggest An Alternative To deepmd-kit

Alternative Project Comparisons

Deepmd Kit vs Schnetpack

Deepmd Kit vs Nequip

Deepmd Kit vs Allegro

Deepmd Kit vs Vde

Deepmd Kit vs Awesome Molecular Docking

Deepmd Kit vs Litmatter

Deepmd Kit vs Gdynet

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Deepmd Kit vs Aimnet

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