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openmm/NNPOps

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NNPOps

The goal of this project is to promote the use of neural network potentials (NNPs) by providing highly optimized, open source implementations of bottleneck operations that appear in popular potentials. These are the core design principles.

Features

  • Interatomic Potentials - High-performance operations for neural network potentials.

Star 历史

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NNPOps 的开源替代方案

相似的开源项目，按与 NNPOps 的功能重合度排序。
  • lammps/lammpslammps 的头像

    lammps/lammps

    2,783在 GitHub 上查看↗

    This project is a parallel simulation engine and molecular dynamics simulator designed to model the physical movements of atoms and molecules. It functions as an interatomic potential framework for calculating forces between particles and a materials analysis tool for computing thermodynamic, structural, and transport properties of solids and fluids. The engine is distinguished by its high-performance computing capabilities, utilizing spatial-domain decomposition and message-passing interface communication to distribute workloads across processors. It supports multi-backend GPU acceleration v

    C++kokkoslammpsmolecular-dynamics
    在 GitHub 上查看↗2,783
  • acesuit/acefit.jlACEsuit 的头像

    ACEsuit/ACEfit.jl

    8在 GitHub 上查看↗

    Generic Codes for Fitting ACE models

    Julia
    在 GitHub 上查看↗8
  • acesuit/maceACEsuit 的头像

    ACEsuit/mace

    1,253在 GitHub 上查看↗

    MACE - Table of contents - About MACE - Documentation - Installation - pip installation - pip installation from source - Usage - Training - Evaluation - Tutorials - CUDA acceleration with cuEquivariance - Weights and Biases for experiment tracking - Pretrained Foundation Models - MACE-MP:…

    Python
    在 GitHub 上查看↗1,253
  • acesuit/ace1.jlACEsuit 的头像

    ACEsuit/ACE1.jl

    23在 GitHub 上查看↗

    Notes: This is currently a development branch of ACE (though we are still tagging versions regularly). For the latest stable version see DEV-v0.8.x Preliminary Documentation, WIP.

    Julia
    在 GitHub 上查看↗23
查看 NNPOps 的所有 30 个替代方案→

常见问题解答

openmm/nnpops 是做什么的？

The goal of this project is to promote the use of neural network potentials (NNPs) by providing highly optimized, open source implementations of bottleneck operations that appear in popular potentials. These are the core design principles.

openmm/nnpops 的主要功能有哪些？

openmm/nnpops 的主要功能包括：Interatomic Potentials。

openmm/nnpops 有哪些开源替代品？

openmm/nnpops 的开源替代品包括： lammps/lammps — This project is a parallel simulation engine and molecular dynamics simulator designed to model the physical movements… acesuit/acefit.jl — Generic Codes for Fitting ACE models. acesuit/mace — MACE - Table of contents - About MACE - Documentation - Installation - pip installation - pip installation from source… aiqm/torchani — TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network… apax-hub/apax — apax[^1][^2] is a high-performance, extendable package for training of and inference with atomistic neural networks.… acesuit/ace1.jl — Notes: This is currently a development branch of ACE (though we are still tagging versions regularly). For the latest…