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openmm/NNPOps

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102 Stars·18 Forks·C++·6 Aufrufe

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.

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Häufig gestellte Fragen

Was macht openmm/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.

Was sind die Hauptfunktionen von openmm/nnpops?

Die Hauptfunktionen von openmm/nnpops sind: Interatomic Potentials.

Welche Open-Source-Alternativen gibt es zu openmm/nnpops?

Open-Source-Alternativen zu openmm/nnpops sind unter anderem: 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…